2-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]benzonitrile;3-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]benzonitrile;5-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]-1H-pyridin-2-one;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-fluorophenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(4-fluorophenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-fluoro-4-pyridinyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-hydroxyphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methoxyphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(4-methoxyphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methoxypyrimidin-5-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(oxolan-3-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone

C297H328F3N49O65S14 — CID 157072606

IUPAC2-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]benzonitrile;3-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]benzonitrile;5-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]-1H-pyridin-2-one;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-fluorophenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(4-fluorophenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-fluoro-4-pyridinyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-hydroxyphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methoxyphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(4-methoxyphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methoxypyrimidin-5-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(oxolan-3-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone
SMILESCCOc1ccc(CC(=O)N2CCCC[C@@H]2COc2cccc3c2C(N)=NS(=O)(=O)C3)cc1.COc1ccc(C(=O)N2CCC[C@H](COc3cccc4c3C(N)=NS(=O)(=O)C4)C2)cc1.COc1ccccc1C(=O)N1CCC[C@H](COc2cccc3c2C(N)=NS(=O)(=O)C3)C1.COc1ncc(C(=O)N2CCC[C@H](COc3cccc4c3C(N)=NS(=O)(=O)C4)C2)cn1.N#Cc1cccc(C(=O)N2CCC[C@H](COc3cccc4c3C(N)=NS(=O)(=O)C4)C2)c1.N#Cc1ccccc1C(=O)N1CCC[C@H](COc2cccc3c2C(N)=NS(=O)(=O)C3)C1.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)C4CCOC4)C3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4ccc(=O)[nH]c4)C3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4ccc(F)cc4)C3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4cccc5c4OCCO5)C3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4ccccc4F)C3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4ccccc4O)C3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4ccccn4)C3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4ccnc(F)c4)C3)c21
InChIInChI=1S/C24H29N3O5S.C23H25N3O6S.2C22H22N4O4S.2C22H25N3O5S.2C21H22FN3O4S.C21H23N3O5S.C20H21FN4O4S.C20H23N5O5S.C20H22N4O5S.C20H22N4O4S.C19H25N3O5S/c1-2-31-20-11-9-17(10-12-20)14-22(28)27-13-4-3-7-19(27)15-32-21-8-5-6-18-16-33(29,30)26-24(25)23(18)21;24-22-20-16(14-33(28,29)25-22)5-1-7-18(20)32-13-15-4-3-9-26(12-15)23(27)17-6-2-8-19-21(17)31-11-10-30-19;23-11-15-4-1-6-17(10-15)22(27)26-9-3-5-16(12-26)13-30-19-8-2-7-18-14-31(28,29)25-21(24)20(18)19;23-11-16-6-1-2-8-18(16)22(27)26-10-4-5-15(12-26)13-30-19-9-3-7-17-14-31(28,29)25-21(24)20(17)19;1-29-18-9-7-16(8-10-18)22(26)25-11-3-4-15(12-25)13-30-19-6-2-5-17-14-31(27,28)24-21(23)20(17)19;1-29-18-9-3-2-8-17(18)22(26)25-11-5-6-15(12-25)13-30-19-10-4-7-16-14-31(27,28)24-21(23)20(16)19;22-17-8-6-15(7-9-17)21(26)25-10-2-3-14(11-25)12-29-18-5-1-4-16-13-30(27,28)24-20(23)19(16)18;22-17-8-2-1-7-16(17)21(26)25-10-4-5-14(11-25)12-29-18-9-3-6-15-13-30(27,28)24-20(23)19(15)18;22-20-19-15(13-30(27,28)23-20)6-3-9-18(19)29-12-14-5-4-10-24(11-14)21(26)16-7-1-2-8-17(16)25;21-17-9-14(6-7-23-17)20(26)25-8-2-3-13(10-25)11-29-16-5-1-4-15-12-30(27,28)24-19(22)18(15)16;1-29-20-22-8-15(9-23-20)19(26)25-7-3-4-13(10-25)11-30-16-6-2-5-14-12-31(27,28)24-18(21)17(14)16;21-19-18-15(12-30(27,28)23-19)4-1-5-16(18)29-11-13-3-2-8-24(10-13)20(26)14-6-7-17(25)22-9-14;21-19-18-15(13-29(26,27)23-19)6-3-8-17(18)28-12-14-5-4-10-24(11-14)20(25)16-7-1-2-9-22-16;20-18-17-15(12-28(24,25)21-18)4-1-5-16(17)27-10-13-3-2-7-22(9-13)19(23)14-6-8-26-11-14/h5-6,8-12,19H,2-4,7,13-16H2,1H3,(H2,25,26);1-2,5-8,15H,3-4,9-14H2,(H2,24,25);1-2,4,6-8,10,16H,3,5,9,12-14H2,(H2,24,25);1-3,6-9,15H,4-5,10,12-14H2,(H2,24,25);2,5-10,15H,3-4,11-14H2,1H3,(H2,23,24);2-4,7-10,15H,5-6,11-14H2,1H3,(H2,23,24);1,4-9,14H,2-3,10-13H2,(H2,23,24);1-3,6-9,14H,4-5,10-13H2,(H2,23,24);1-3,6-9,14,25H,4-5,10-13H2,(H2,22,23);1,4-7,9,13H,2-3,8,10-12H2,(H2,22,24);2,5-6,8-9,13H,3-4,7,10-12H2,1H3,(H2,21,24);1,4-7,9,13H,2-3,8,10-12H2,(H2,21,23)(H,22,25);1-3,6-9,14H,4-5,10-13H2,(H2,21,23);1,4-5,13-14H,2-3,6-12H2,(H2,20,21)/t19-;15-;16-;3*15-;3*14-;3*13-;14-;13-,14?/m10000000000000/s1
InChIKeyACPJYIYAJMKPIN-KEHIVYJISA-N
MW6130.10 g/mol
LogP25.46
Rot. Bonds62

About 2-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]benzonitrile;3-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]benzonitrile;5-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]-1H-pyridin-2-one;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-fluorophenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(4-fluorophenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-fluoro-4-pyridinyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-hydroxyphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methoxyphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(4-methoxyphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methoxypyrimidin-5-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(oxolan-3-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone

2-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]benzonitrile;3-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]benzonitrile;5-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]-1H-pyridin-2-one;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-fluorophenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(4-fluorophenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-fluoro-4-pyridinyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-hydroxyphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methoxyphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(4-methoxyphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methoxypyrimidin-5-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(oxolan-3-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone (PubChem CID 157072606) has the molecular formula C297H328F3N49O65S14 and a molecular weight of 6130.10 g/mol. Its IUPAC name is 2-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]benzonitrile;3-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]benzonitrile;5-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]-1H-pyridin-2-one;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-fluorophenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(4-fluorophenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-fluoro-4-pyridinyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-hydroxyphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methoxyphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(4-methoxyphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methoxypyrimidin-5-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(oxolan-3-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name2-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]benzonitrile;3-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]benzonitrile;5-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]-1H-pyridin-2-one;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-fluorophenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(4-fluorophenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-fluoro-4-pyridinyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-hydroxyphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methoxyphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(4-methoxyphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methoxypyrimidin-5-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(oxolan-3-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone
PubChem CID157072606
Molecular FormulaC297H328F3N49O65S14
Molecular Weight6130.10 g/mol
Exact Mass6124.99
IUPAC Name2-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]benzonitrile;3-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]benzonitrile;5-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]-1H-pyridin-2-one;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-fluorophenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(4-fluorophenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-fluoro-4-pyridinyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-hydroxyphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methoxyphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(4-methoxyphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methoxypyrimidin-5-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(oxolan-3-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone
SMILESCCOc1ccc(CC(=O)N2CCCC[C@@H]2COc2cccc3c2C(N)=NS(=O)(=O)C3)cc1.COc1ccc(C(=O)N2CCC[C@H](COc3cccc4c3C(N)=NS(=O)(=O)C4)C2)cc1.COc1ccccc1C(=O)N1CCC[C@H](COc2cccc3c2C(N)=NS(=O)(=O)C3)C1.COc1ncc(C(=O)N2CCC[C@H](COc3cccc4c3C(N)=NS(=O)(=O)C4)C2)cn1.N#Cc1cccc(C(=O)N2CCC[C@H](COc3cccc4c3C(N)=NS(=O)(=O)C4)C2)c1.N#Cc1ccccc1C(=O)N1CCC[C@H](COc2cccc3c2C(N)=NS(=O)(=O)C3)C1.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)C4CCOC4)C3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4ccc(=O)[nH]c4)C3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4ccc(F)cc4)C3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4cccc5c4OCCO5)C3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4ccccc4F)C3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4ccccc4O)C3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4ccccn4)C3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4ccnc(F)c4)C3)c21
InChIInChI=1S/C24H29N3O5S.C23H25N3O6S.2C22H22N4O4S.2C22H25N3O5S.2C21H22FN3O4S.C21H23N3O5S.C20H21FN4O4S.C20H23N5O5S.C20H22N4O5S.C20H22N4O4S.C19H25N3O5S/c1-2-31-20-11-9-17(10-12-20)14-22(28)27-13-4-3-7-19(27)15-32-21-8-5-6-18-16-33(29,30)26-24(25)23(18)21;24-22-20-16(14-33(28,29)25-22)5-1-7-18(20)32-13-15-4-3-9-26(12-15)23(27)17-6-2-8-19-21(17)31-11-10-30-19;23-11-15-4-1-6-17(10-15)22(27)26-9-3-5-16(12-26)13-30-19-8-2-7-18-14-31(28,29)25-21(24)20(18)19;23-11-16-6-1-2-8-18(16)22(27)26-10-4-5-15(12-26)13-30-19-9-3-7-17-14-31(28,29)25-21(24)20(17)19;1-29-18-9-7-16(8-10-18)22(26)25-11-3-4-15(12-25)13-30-19-6-2-5-17-14-31(27,28)24-21(23)20(17)19;1-29-18-9-3-2-8-17(18)22(26)25-11-5-6-15(12-25)13-30-19-10-4-7-16-14-31(27,28)24-21(23)20(16)19;22-17-8-6-15(7-9-17)21(26)25-10-2-3-14(11-25)12-29-18-5-1-4-16-13-30(27,28)24-20(23)19(16)18;22-17-8-2-1-7-16(17)21(26)25-10-4-5-14(11-25)12-29-18-9-3-6-15-13-30(27,28)24-20(23)19(15)18;22-20-19-15(13-30(27,28)23-20)6-3-9-18(19)29-12-14-5-4-10-24(11-14)21(26)16-7-1-2-8-17(16)25;21-17-9-14(6-7-23-17)20(26)25-8-2-3-13(10-25)11-29-16-5-1-4-15-12-30(27,28)24-19(22)18(15)16;1-29-20-22-8-15(9-23-20)19(26)25-7-3-4-13(10-25)11-30-16-6-2-5-14-12-31(27,28)24-18(21)17(14)16;21-19-18-15(12-30(27,28)23-19)4-1-5-16(18)29-11-13-3-2-8-24(10-13)20(26)14-6-7-17(25)22-9-14;21-19-18-15(13-29(26,27)23-19)6-3-8-17(18)28-12-14-5-4-10-24(11-14)20(25)16-7-1-2-9-22-16;20-18-17-15(12-28(24,25)21-18)4-1-5-16(17)27-10-13-3-2-7-22(9-13)19(23)14-6-8-26-11-14/h5-6,8-12,19H,2-4,7,13-16H2,1H3,(H2,25,26);1-2,5-8,15H,3-4,9-14H2,(H2,24,25);1-2,4,6-8,10,16H,3,5,9,12-14H2,(H2,24,25);1-3,6-9,15H,4-5,10,12-14H2,(H2,24,25);2,5-10,15H,3-4,11-14H2,1H3,(H2,23,24);2-4,7-10,15H,5-6,11-14H2,1H3,(H2,23,24);1,4-9,14H,2-3,10-13H2,(H2,23,24);1-3,6-9,14H,4-5,10-13H2,(H2,23,24);1-3,6-9,14,25H,4-5,10-13H2,(H2,22,23);1,4-7,9,13H,2-3,8,10-12H2,(H2,22,24);2,5-6,8-9,13H,3-4,7,10-12H2,1H3,(H2,21,24);1,4-7,9,13H,2-3,8,10-12H2,(H2,21,23)(H,22,25);1-3,6-9,14H,4-5,10-13H2,(H2,21,23);1,4-5,13-14H,2-3,6-12H2,(H2,20,21)/t19-;15-;16-;3*15-;3*14-;3*13-;14-;13-,14?/m10000000000000/s1
InChIKeyACPJYIYAJMKPIN-KEHIVYJISA-N
XLogP25.46
TPSA1645.68 Ų
H-Bond Donors16
H-Bond Acceptors85
Rotatable Bonds62
Heavy Atoms428
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5006130.10
LogP ≤ 525.46
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1085

Analyze 2-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]benzonitrile;3-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]benzonitrile;5-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]-1H-pyridin-2-one;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-fluorophenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(4-fluorophenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-fluoro-4-pyridinyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-hydroxyphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methoxyphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(4-methoxyphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methoxypyrimidin-5-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(oxolan-3-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]benzonitrile;3-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]benzonitrile;5-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]-1H-pyridin-2-one;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-fluorophenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(4-fluorophenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-fluoro-4-pyridinyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-hydroxyphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methoxyphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(4-methoxyphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methoxypyrimidin-5-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(oxolan-3-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone?
The IUPAC name of 2-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]benzonitrile;3-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]benzonitrile;5-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]-1H-pyridin-2-one;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-fluorophenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(4-fluorophenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-fluoro-4-pyridinyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-hydroxyphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methoxyphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(4-methoxyphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methoxypyrimidin-5-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(oxolan-3-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone (CID 157072606) is 2-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]benzonitrile;3-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]benzonitrile;5-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]-1H-pyridin-2-one;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-fluorophenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(4-fluorophenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-fluoro-4-pyridinyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-hydroxyphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methoxyphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(4-methoxyphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methoxypyrimidin-5-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(oxolan-3-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for 2-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]benzonitrile;3-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]benzonitrile;5-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]-1H-pyridin-2-one;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-fluorophenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(4-fluorophenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-fluoro-4-pyridinyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-hydroxyphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methoxyphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(4-methoxyphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methoxypyrimidin-5-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(oxolan-3-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone?
The canonical SMILES for 2-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]benzonitrile;3-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]benzonitrile;5-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]-1H-pyridin-2-one;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-fluorophenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(4-fluorophenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-fluoro-4-pyridinyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-hydroxyphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methoxyphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(4-methoxyphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methoxypyrimidin-5-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(oxolan-3-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone is CCOc1ccc(CC(=O)N2CCCC[C@@H]2COc2cccc3c2C(N)=NS(=O)(=O)C3)cc1.COc1ccc(C(=O)N2CCC[C@H](COc3cccc4c3C(N)=NS(=O)(=O)C4)C2)cc1.COc1ccccc1C(=O)N1CCC[C@H](COc2cccc3c2C(N)=NS(=O)(=O)C3)C1.COc1ncc(C(=O)N2CCC[C@H](COc3cccc4c3C(N)=NS(=O)(=O)C4)C2)cn1.N#Cc1cccc(C(=O)N2CCC[C@H](COc3cccc4c3C(N)=NS(=O)(=O)C4)C2)c1.N#Cc1ccccc1C(=O)N1CCC[C@H](COc2cccc3c2C(N)=NS(=O)(=O)C3)C1.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)C4CCOC4)C3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4ccc(=O)[nH]c4)C3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4ccc(F)cc4)C3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4cccc5c4OCCO5)C3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4ccccc4F)C3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4ccccc4O)C3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4ccccn4)C3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4ccnc(F)c4)C3)c21.
What is the InChIKey of 2-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]benzonitrile;3-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]benzonitrile;5-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]-1H-pyridin-2-one;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-fluorophenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(4-fluorophenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-fluoro-4-pyridinyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-hydroxyphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methoxyphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(4-methoxyphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methoxypyrimidin-5-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(oxolan-3-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone?
The InChIKey is ACPJYIYAJMKPIN-KEHIVYJISA-N. The full InChI is InChI=1S/C24H29N3O5S.C23H25N3O6S.2C22H22N4O4S.2C22H25N3O5S.2C21H22FN3O4S.C21H23N3O5S.C20H21FN4O4S.C20H23N5O5S.C20H22N4O5S.C20H22N4O4S.C19H25N3O5S/c1-2-31-20-11-9-17(10-12-20)14-22(28)27-13-4-3-7-19(27)15-32-21-8-5-6-18-16-33(29,30)26-24(25)23(18)21;24-22-20-16(14-33(28,29)25-22)5-1-7-18(20)32-13-15-4-3-9-26(12-15)23(27)17-6-2-8-19-21(17)31-11-10-30-19;23-11-15-4-1-6-17(10-15)22(27)26-9-3-5-16(12-26)13-30-19-8-2-7-18-14-31(28,29)25-21(24)20(18)19;23-11-16-6-1-2-8-18(16)22(27)26-10-4-5-15(12-26)13-30-19-9-3-7-17-14-31(28,29)25-21(24)20(17)19;1-29-18-9-7-16(8-10-18)22(26)25-11-3-4-15(12-25)13-30-19-6-2-5-17-14-31(27,28)24-21(23)20(17)19;1-29-18-9-3-2-8-17(18)22(26)25-11-5-6-15(12-25)13-30-19-10-4-7-16-14-31(27,28)24-21(23)20(16)19;22-17-8-6-15(7-9-17)21(26)25-10-2-3-14(11-25)12-29-18-5-1-4-16-13-30(27,28)24-20(23)19(16)18;22-17-8-2-1-7-16(17)21(26)25-10-4-5-14(11-25)12-29-18-9-3-6-15-13-30(27,28)24-20(23)19(15)18;22-20-19-15(13-30(27,28)23-20)6-3-9-18(19)29-12-14-5-4-10-24(11-14)21(26)16-7-1-2-8-17(16)25;21-17-9-14(6-7-23-17)20(26)25-8-2-3-13(10-25)11-29-16-5-1-4-15-12-30(27,28)24-19(22)18(15)16;1-29-20-22-8-15(9-23-20)19(26)25-7-3-4-13(10-25)11-30-16-6-2-5-14-12-31(27,28)24-18(21)17(14)16;21-19-18-15(12-30(27,28)23-19)4-1-5-16(18)29-11-13-3-2-8-24(10-13)20(26)14-6-7-17(25)22-9-14;21-19-18-15(13-29(26,27)23-19)6-3-8-17(18)28-12-14-5-4-10-24(11-14)20(25)16-7-1-2-9-22-16;20-18-17-15(12-28(24,25)21-18)4-1-5-16(17)27-10-13-3-2-7-22(9-13)19(23)14-6-8-26-11-14/h5-6,8-12,19H,2-4,7,13-16H2,1H3,(H2,25,26);1-2,5-8,15H,3-4,9-14H2,(H2,24,25);1-2,4,6-8,10,16H,3,5,9,12-14H2,(H2,24,25);1-3,6-9,15H,4-5,10,12-14H2,(H2,24,25);2,5-10,15H,3-4,11-14H2,1H3,(H2,23,24);2-4,7-10,15H,5-6,11-14H2,1H3,(H2,23,24);1,4-9,14H,2-3,10-13H2,(H2,23,24);1-3,6-9,14H,4-5,10-13H2,(H2,23,24);1-3,6-9,14,25H,4-5,10-13H2,(H2,22,23);1,4-7,9,13H,2-3,8,10-12H2,(H2,22,24);2,5-6,8-9,13H,3-4,7,10-12H2,1H3,(H2,21,24);1,4-7,9,13H,2-3,8,10-12H2,(H2,21,23)(H,22,25);1-3,6-9,14H,4-5,10-13H2,(H2,21,23);1,4-5,13-14H,2-3,6-12H2,(H2,20,21)/t19-;15-;16-;3*15-;3*14-;3*13-;14-;13-,14?/m10000000000000/s1.
What are the key properties of 2-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]benzonitrile;3-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]benzonitrile;5-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]-1H-pyridin-2-one;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-fluorophenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(4-fluorophenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-fluoro-4-pyridinyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-hydroxyphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methoxyphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(4-methoxyphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methoxypyrimidin-5-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(oxolan-3-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone?
2-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]benzonitrile;3-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]benzonitrile;5-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]-1H-pyridin-2-one;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-fluorophenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(4-fluorophenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-fluoro-4-pyridinyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-hydroxyphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methoxyphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(4-methoxyphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methoxypyrimidin-5-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(oxolan-3-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone has a molecular weight of 6130.10 g/mol, XLogP of 25.46, 62 rotatable bonds, 16 hydrogen bond donors, and 85 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]benzonitrile;3-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]benzonitrile;5-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidine-1-carbonyl]-1H-pyridin-2-one;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone;1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-fluorophenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(4-fluorophenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-fluoro-4-pyridinyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-hydroxyphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methoxyphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(4-methoxyphenyl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methoxypyrimidin-5-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(oxolan-3-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 157072606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).