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]-imidazo[1,2-a]pyridin-7-ylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-isoquinolin-1-ylmethanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(7-methylnaphthalen-1-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone

C144H160N24O26S6 — CID 158774228

IUPAC1-[(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]-imidazo[1,2-a]pyridin-7-ylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-isoquinolin-1-ylmethanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(7-methylnaphthalen-1-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone
SMILESCCOc1ccc(CC(=O)N2CCCC[C@@H]2COc2cccc3c2C(N)=NS(=O)(=O)C3)cc1.COc1ccc(CC(=O)N2CCC[C@H](COc3cccc4c3C(N)=NS(=O)(=O)C4)C2)cc1.Cc1cc(C(=O)N2CCC[C@H](COc3cccc4c3C(N)=NS(=O)(=O)C4)C2)c2cnn(C(C)C)c2n1.Cc1ccc2cccc(C(=O)N3CCC[C@H](COc4cccc5c4C(N)=NS(=O)(=O)C5)C3)c2c1.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4ccn5ccnc5c4)C3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4nccc5ccccc45)C3)c21
InChIInChI=1S/C26H27N3O4S.C25H30N6O4S.C24H24N4O4S.C24H29N3O5S.C23H27N3O5S.C22H23N5O4S/c1-17-10-11-19-6-2-8-21(22(19)13-17)26(30)29-12-4-5-18(14-29)15-33-23-9-3-7-20-16-34(31,32)28-25(27)24(20)23;1-15(2)31-24-20(11-27-31)19(10-16(3)28-24)25(32)30-9-5-6-17(12-30)13-35-21-8-4-7-18-14-36(33,34)29-23(26)22(18)21;25-23-21-18(15-33(30,31)27-23)7-3-9-20(21)32-14-16-5-4-12-28(13-16)24(29)22-19-8-2-1-6-17(19)10-11-26-22;1-2-31-20-11-9-17(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;1-30-19-9-7-16(8-10-19)12-21(27)26-11-3-4-17(13-26)14-31-20-6-2-5-18-15-32(28,29)25-23(24)22(18)20;23-21-20-17(14-32(29,30)25-21)4-1-5-18(20)31-13-15-3-2-8-27(12-15)22(28)16-6-9-26-10-7-24-19(26)11-16/h2-3,6-11,13,18H,4-5,12,14-16H2,1H3,(H2,27,28);4,7-8,10-11,15,17H,5-6,9,12-14H2,1-3H3,(H2,26,29);1-3,6-11,16H,4-5,12-15H2,(H2,25,27);5-6,8-12,19H,2-4,7,13-16H2,1H3,(H2,25,26);2,5-10,17H,3-4,11-15H2,1H3,(H2,24,25);1,4-7,9-11,15H,2-3,8,12-14H2,(H2,23,25)/t18-;17-;16-;19-;17-;15-/m000100/s1
InChIKeyIQGRRENDHDGBFJ-XEVWAOKQSA-N
MW2835.41 g/mol
LogP15.70
Rot. Bonds30

About 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]-imidazo[1,2-a]pyridin-7-ylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-isoquinolin-1-ylmethanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(7-methylnaphthalen-1-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-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]-imidazo[1,2-a]pyridin-7-ylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-isoquinolin-1-ylmethanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(7-methylnaphthalen-1-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone (PubChem CID 158774228) has the molecular formula C144H160N24O26S6 and a molecular weight of 2835.41 g/mol. Its IUPAC name is 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]-imidazo[1,2-a]pyridin-7-ylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-isoquinolin-1-ylmethanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(7-methylnaphthalen-1-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone.

Molecular Properties

Compound Name1-[(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]-imidazo[1,2-a]pyridin-7-ylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-isoquinolin-1-ylmethanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(7-methylnaphthalen-1-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone
PubChem CID158774228
Molecular FormulaC144H160N24O26S6
Molecular Weight2835.41 g/mol
Exact Mass2833.03
IUPAC Name1-[(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]-imidazo[1,2-a]pyridin-7-ylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-isoquinolin-1-ylmethanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(7-methylnaphthalen-1-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone
SMILESCCOc1ccc(CC(=O)N2CCCC[C@@H]2COc2cccc3c2C(N)=NS(=O)(=O)C3)cc1.COc1ccc(CC(=O)N2CCC[C@H](COc3cccc4c3C(N)=NS(=O)(=O)C4)C2)cc1.Cc1cc(C(=O)N2CCC[C@H](COc3cccc4c3C(N)=NS(=O)(=O)C4)C2)c2cnn(C(C)C)c2n1.Cc1ccc2cccc(C(=O)N3CCC[C@H](COc4cccc5c4C(N)=NS(=O)(=O)C5)C3)c2c1.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4ccn5ccnc5c4)C3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4nccc5ccccc45)C3)c21
InChIInChI=1S/C26H27N3O4S.C25H30N6O4S.C24H24N4O4S.C24H29N3O5S.C23H27N3O5S.C22H23N5O4S/c1-17-10-11-19-6-2-8-21(22(19)13-17)26(30)29-12-4-5-18(14-29)15-33-23-9-3-7-20-16-34(31,32)28-25(27)24(20)23;1-15(2)31-24-20(11-27-31)19(10-16(3)28-24)25(32)30-9-5-6-17(12-30)13-35-21-8-4-7-18-14-36(33,34)29-23(26)22(18)21;25-23-21-18(15-33(30,31)27-23)7-3-9-20(21)32-14-16-5-4-12-28(13-16)24(29)22-19-8-2-1-6-17(19)10-11-26-22;1-2-31-20-11-9-17(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;1-30-19-9-7-16(8-10-19)12-21(27)26-11-3-4-17(13-26)14-31-20-6-2-5-18-15-32(28,29)25-23(24)22(18)20;23-21-20-17(14-32(29,30)25-21)4-1-5-18(20)31-13-15-3-2-8-27(12-15)22(28)16-6-9-26-10-7-24-19(26)11-16/h2-3,6-11,13,18H,4-5,12,14-16H2,1H3,(H2,27,28);4,7-8,10-11,15,17H,5-6,9,12-14H2,1-3H3,(H2,26,29);1-3,6-11,16H,4-5,12-15H2,(H2,25,27);5-6,8-12,19H,2-4,7,13-16H2,1H3,(H2,25,26);2,5-10,17H,3-4,11-15H2,1H3,(H2,24,25);1,4-7,9-11,15H,2-3,8,12-14H2,(H2,23,25)/t18-;17-;16-;19-;17-;15-/m000100/s1
InChIKeyIQGRRENDHDGBFJ-XEVWAOKQSA-N
XLogP15.70
TPSA691.72 Ų
H-Bond Donors6
H-Bond Acceptors38
Rotatable Bonds30
Heavy Atoms200
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002835.41
LogP ≤ 515.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1038

Analyze 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]-imidazo[1,2-a]pyridin-7-ylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-isoquinolin-1-ylmethanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(7-methylnaphthalen-1-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-imidazo[1,2-a]pyridin-7-ylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-isoquinolin-1-ylmethanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(7-methylnaphthalen-1-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone?
The IUPAC name of 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]-imidazo[1,2-a]pyridin-7-ylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-isoquinolin-1-ylmethanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(7-methylnaphthalen-1-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone (CID 158774228) is 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]-imidazo[1,2-a]pyridin-7-ylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-isoquinolin-1-ylmethanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(7-methylnaphthalen-1-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone.
What is the SMILES notation for 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]-imidazo[1,2-a]pyridin-7-ylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-isoquinolin-1-ylmethanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(7-methylnaphthalen-1-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone?
The canonical SMILES for 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]-imidazo[1,2-a]pyridin-7-ylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-isoquinolin-1-ylmethanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(7-methylnaphthalen-1-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone is CCOc1ccc(CC(=O)N2CCCC[C@@H]2COc2cccc3c2C(N)=NS(=O)(=O)C3)cc1.COc1ccc(CC(=O)N2CCC[C@H](COc3cccc4c3C(N)=NS(=O)(=O)C4)C2)cc1.Cc1cc(C(=O)N2CCC[C@H](COc3cccc4c3C(N)=NS(=O)(=O)C4)C2)c2cnn(C(C)C)c2n1.Cc1ccc2cccc(C(=O)N3CCC[C@H](COc4cccc5c4C(N)=NS(=O)(=O)C5)C3)c2c1.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4ccn5ccnc5c4)C3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4nccc5ccccc45)C3)c21.
What is the InChIKey of 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]-imidazo[1,2-a]pyridin-7-ylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-isoquinolin-1-ylmethanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(7-methylnaphthalen-1-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone?
The InChIKey is IQGRRENDHDGBFJ-XEVWAOKQSA-N. The full InChI is InChI=1S/C26H27N3O4S.C25H30N6O4S.C24H24N4O4S.C24H29N3O5S.C23H27N3O5S.C22H23N5O4S/c1-17-10-11-19-6-2-8-21(22(19)13-17)26(30)29-12-4-5-18(14-29)15-33-23-9-3-7-20-16-34(31,32)28-25(27)24(20)23;1-15(2)31-24-20(11-27-31)19(10-16(3)28-24)25(32)30-9-5-6-17(12-30)13-35-21-8-4-7-18-14-36(33,34)29-23(26)22(18)21;25-23-21-18(15-33(30,31)27-23)7-3-9-20(21)32-14-16-5-4-12-28(13-16)24(29)22-19-8-2-1-6-17(19)10-11-26-22;1-2-31-20-11-9-17(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;1-30-19-9-7-16(8-10-19)12-21(27)26-11-3-4-17(13-26)14-31-20-6-2-5-18-15-32(28,29)25-23(24)22(18)20;23-21-20-17(14-32(29,30)25-21)4-1-5-18(20)31-13-15-3-2-8-27(12-15)22(28)16-6-9-26-10-7-24-19(26)11-16/h2-3,6-11,13,18H,4-5,12,14-16H2,1H3,(H2,27,28);4,7-8,10-11,15,17H,5-6,9,12-14H2,1-3H3,(H2,26,29);1-3,6-11,16H,4-5,12-15H2,(H2,25,27);5-6,8-12,19H,2-4,7,13-16H2,1H3,(H2,25,26);2,5-10,17H,3-4,11-15H2,1H3,(H2,24,25);1,4-7,9-11,15H,2-3,8,12-14H2,(H2,23,25)/t18-;17-;16-;19-;17-;15-/m000100/s1.
What are the key properties of 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]-imidazo[1,2-a]pyridin-7-ylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-isoquinolin-1-ylmethanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(7-methylnaphthalen-1-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-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]-imidazo[1,2-a]pyridin-7-ylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-isoquinolin-1-ylmethanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(7-methylnaphthalen-1-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone has a molecular weight of 2835.41 g/mol, XLogP of 15.70, 30 rotatable bonds, 6 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-imidazo[1,2-a]pyridin-7-ylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-isoquinolin-1-ylmethanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(7-methylnaphthalen-1-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone is sourced from PubChem (CID 158774228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).