[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-methoxyphenyl)methanone;bis([(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(4-methylphenyl)methanone);[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-phenylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-3-ylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyrimidin-2-ylmethanone

C149H166N24O31S7 — CID 157155304

IUPAC[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-methoxyphenyl)methanone;bis([(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(4-methylphenyl)methanone);[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-phenylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-3-ylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyrimidin-2-ylmethanone
SMILESCOc1cccc(C(=O)N2CCC[C@H](COc3cccc4c3C(N)=NS(=O)(=O)C4)C2)c1.Cc1ccc(C(=O)N2CCC[C@H](COc3cccc4c3C(N)=NS(=O)(=O)C4)C2)cc1.Cc1ccc(C(=O)N2CCC[C@H](COc3cccc4c3C(N)=NS(=O)(=O)C4)C2)cc1.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4ccc5c(c4)OCCO5)C3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4ccccc4)C3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4cccnc4)C3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4ncccn4)C3)c21
InChIInChI=1S/C23H25N3O6S.C22H25N3O5S.2C22H25N3O4S.C21H23N3O4S.C20H22N4O4S.C19H21N5O4S/c24-22-21-17(14-33(28,29)25-22)4-1-5-19(21)32-13-15-3-2-8-26(12-15)23(27)16-6-7-18-20(11-16)31-10-9-30-18;1-29-18-8-2-6-16(11-18)22(26)25-10-4-5-15(12-25)13-30-19-9-3-7-17-14-31(27,28)24-21(23)20(17)19;2*1-15-7-9-17(10-8-15)22(26)25-11-3-4-16(12-25)13-29-19-6-2-5-18-14-30(27,28)24-21(23)20(18)19;22-20-19-17(14-29(26,27)23-20)9-4-10-18(19)28-13-15-6-5-11-24(12-15)21(25)16-7-2-1-3-8-16;21-19-18-16(13-29(26,27)23-19)5-1-7-17(18)28-12-14-4-3-9-24(11-14)20(25)15-6-2-8-22-10-15;20-17-16-14(12-29(26,27)23-17)5-1-6-15(16)28-11-13-4-2-9-24(10-13)19(25)18-21-7-3-8-22-18/h1,4-7,11,15H,2-3,8-10,12-14H2,(H2,24,25);2-3,6-9,11,15H,4-5,10,12-14H2,1H3,(H2,23,24);2*2,5-10,16H,3-4,11-14H2,1H3,(H2,23,24);1-4,7-10,15H,5-6,11-14H2,(H2,22,23);1-2,5-8,10,14H,3-4,9,11-13H2,(H2,21,23);1,3,5-8,13H,2,4,9-12H2,(H2,20,23)/t2*15-;2*16-;15-;14-;13-/m0000000/s1
InChIKeyALSUJBCVRALYDS-QCLBENAJSA-N
MW3013.57 g/mol
LogP13.75
Rot. Bonds29

About [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-methoxyphenyl)methanone;bis([(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(4-methylphenyl)methanone);[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-phenylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-3-ylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyrimidin-2-ylmethanone

[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-methoxyphenyl)methanone;bis([(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(4-methylphenyl)methanone);[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-phenylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-3-ylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyrimidin-2-ylmethanone (PubChem CID 157155304) has the molecular formula C149H166N24O31S7 and a molecular weight of 3013.57 g/mol. Its IUPAC name is [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-methoxyphenyl)methanone;bis([(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(4-methylphenyl)methanone);[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-phenylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-3-ylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyrimidin-2-ylmethanone.

Molecular Properties

Compound Name[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-methoxyphenyl)methanone;bis([(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(4-methylphenyl)methanone);[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-phenylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-3-ylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyrimidin-2-ylmethanone
PubChem CID157155304
Molecular FormulaC149H166N24O31S7
Molecular Weight3013.57 g/mol
Exact Mass3011.02
IUPAC Name[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-methoxyphenyl)methanone;bis([(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(4-methylphenyl)methanone);[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-phenylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-3-ylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyrimidin-2-ylmethanone
SMILESCOc1cccc(C(=O)N2CCC[C@H](COc3cccc4c3C(N)=NS(=O)(=O)C4)C2)c1.Cc1ccc(C(=O)N2CCC[C@H](COc3cccc4c3C(N)=NS(=O)(=O)C4)C2)cc1.Cc1ccc(C(=O)N2CCC[C@H](COc3cccc4c3C(N)=NS(=O)(=O)C4)C2)cc1.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4ccc5c(c4)OCCO5)C3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4ccccc4)C3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4cccnc4)C3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4ncccn4)C3)c21
InChIInChI=1S/C23H25N3O6S.C22H25N3O5S.2C22H25N3O4S.C21H23N3O4S.C20H22N4O4S.C19H21N5O4S/c24-22-21-17(14-33(28,29)25-22)4-1-5-19(21)32-13-15-3-2-8-26(12-15)23(27)16-6-7-18-20(11-16)31-10-9-30-18;1-29-18-8-2-6-16(11-18)22(26)25-10-4-5-15(12-25)13-30-19-9-3-7-17-14-31(27,28)24-21(23)20(17)19;2*1-15-7-9-17(10-8-15)22(26)25-11-3-4-16(12-25)13-29-19-6-2-5-18-14-30(27,28)24-21(23)20(18)19;22-20-19-17(14-29(26,27)23-20)9-4-10-18(19)28-13-15-6-5-11-24(12-15)21(25)16-7-2-1-3-8-16;21-19-18-16(13-29(26,27)23-19)5-1-7-17(18)28-12-14-4-3-9-24(11-14)20(25)15-6-2-8-22-10-15;20-17-16-14(12-29(26,27)23-17)5-1-6-15(16)28-11-13-4-2-9-24(10-13)19(25)18-21-7-3-8-22-18/h1,4-7,11,15H,2-3,8-10,12-14H2,(H2,24,25);2-3,6-9,11,15H,4-5,10,12-14H2,1H3,(H2,23,24);2*2,5-10,16H,3-4,11-14H2,1H3,(H2,23,24);1-4,7-10,15H,5-6,11-14H2,(H2,22,23);1-2,5-8,10,14H,3-4,9,11-13H2,(H2,21,23);1,3,5-8,13H,2,4,9-12H2,(H2,20,23)/t2*15-;2*16-;15-;14-;13-/m0000000/s1
InChIKeyALSUJBCVRALYDS-QCLBENAJSA-N
XLogP13.75
TPSA780.78 Ų
H-Bond Donors7
H-Bond Acceptors41
Rotatable Bonds29
Heavy Atoms211
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003013.57
LogP ≤ 513.75
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1041

Analyze [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-methoxyphenyl)methanone;bis([(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(4-methylphenyl)methanone);[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-phenylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-3-ylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyrimidin-2-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-methoxyphenyl)methanone;bis([(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(4-methylphenyl)methanone);[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-phenylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-3-ylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyrimidin-2-ylmethanone?
The IUPAC name of [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-methoxyphenyl)methanone;bis([(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(4-methylphenyl)methanone);[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-phenylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-3-ylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyrimidin-2-ylmethanone (CID 157155304) is [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-methoxyphenyl)methanone;bis([(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(4-methylphenyl)methanone);[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-phenylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-3-ylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyrimidin-2-ylmethanone.
What is the SMILES notation for [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-methoxyphenyl)methanone;bis([(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(4-methylphenyl)methanone);[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-phenylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-3-ylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyrimidin-2-ylmethanone?
The canonical SMILES for [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-methoxyphenyl)methanone;bis([(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(4-methylphenyl)methanone);[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-phenylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-3-ylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyrimidin-2-ylmethanone is COc1cccc(C(=O)N2CCC[C@H](COc3cccc4c3C(N)=NS(=O)(=O)C4)C2)c1.Cc1ccc(C(=O)N2CCC[C@H](COc3cccc4c3C(N)=NS(=O)(=O)C4)C2)cc1.Cc1ccc(C(=O)N2CCC[C@H](COc3cccc4c3C(N)=NS(=O)(=O)C4)C2)cc1.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4ccc5c(c4)OCCO5)C3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4ccccc4)C3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4cccnc4)C3)c21.NC1=NS(=O)(=O)Cc2cccc(OC[C@H]3CCCN(C(=O)c4ncccn4)C3)c21.
What is the InChIKey of [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-methoxyphenyl)methanone;bis([(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(4-methylphenyl)methanone);[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-phenylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-3-ylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyrimidin-2-ylmethanone?
The InChIKey is ALSUJBCVRALYDS-QCLBENAJSA-N. The full InChI is InChI=1S/C23H25N3O6S.C22H25N3O5S.2C22H25N3O4S.C21H23N3O4S.C20H22N4O4S.C19H21N5O4S/c24-22-21-17(14-33(28,29)25-22)4-1-5-19(21)32-13-15-3-2-8-26(12-15)23(27)16-6-7-18-20(11-16)31-10-9-30-18;1-29-18-8-2-6-16(11-18)22(26)25-10-4-5-15(12-25)13-30-19-9-3-7-17-14-31(27,28)24-21(23)20(17)19;2*1-15-7-9-17(10-8-15)22(26)25-11-3-4-16(12-25)13-29-19-6-2-5-18-14-30(27,28)24-21(23)20(18)19;22-20-19-17(14-29(26,27)23-20)9-4-10-18(19)28-13-15-6-5-11-24(12-15)21(25)16-7-2-1-3-8-16;21-19-18-16(13-29(26,27)23-19)5-1-7-17(18)28-12-14-4-3-9-24(11-14)20(25)15-6-2-8-22-10-15;20-17-16-14(12-29(26,27)23-17)5-1-6-15(16)28-11-13-4-2-9-24(10-13)19(25)18-21-7-3-8-22-18/h1,4-7,11,15H,2-3,8-10,12-14H2,(H2,24,25);2-3,6-9,11,15H,4-5,10,12-14H2,1H3,(H2,23,24);2*2,5-10,16H,3-4,11-14H2,1H3,(H2,23,24);1-4,7-10,15H,5-6,11-14H2,(H2,22,23);1-2,5-8,10,14H,3-4,9,11-13H2,(H2,21,23);1,3,5-8,13H,2,4,9-12H2,(H2,20,23)/t2*15-;2*16-;15-;14-;13-/m0000000/s1.
What are the key properties of [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-methoxyphenyl)methanone;bis([(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(4-methylphenyl)methanone);[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-phenylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-3-ylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyrimidin-2-ylmethanone?
[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-methoxyphenyl)methanone;bis([(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(4-methylphenyl)methanone);[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-phenylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-3-ylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyrimidin-2-ylmethanone has a molecular weight of 3013.57 g/mol, XLogP of 13.75, 29 rotatable bonds, 7 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(3-methoxyphenyl)methanone;bis([(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(4-methylphenyl)methanone);[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-phenylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-3-ylmethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyrimidin-2-ylmethanone is sourced from PubChem (CID 157155304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).