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;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methyl-2-phenylpropan-1-one;[(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-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methyl-2-pyridin-2-ylpropan-1-one;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone

C141H163N23O25S6 — CID 157229668

IUPAC1-[(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;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methyl-2-phenylpropan-1-one;[(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-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methyl-2-pyridin-2-ylpropan-1-one;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone
SMILESCC(C)(C(=O)N1CCC[C@H](COc2cccc3c2C(N)=NS(=O)(=O)C3)C1)c1ccccc1.CC(C)(C(=O)N1CCC[C@H](COc2cccc3c2C(N)=NS(=O)(=O)C3)C1)c1ccccn1.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)c4ccccn4)C3)c21
InChIInChI=1S/C26H27N3O4S.C25H30N6O4S.C24H29N3O4S.C23H28N4O4S.C23H27N3O5S.C20H22N4O4S/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;1-24(2,19-10-4-3-5-11-19)23(28)27-13-7-8-17(14-27)15-31-20-12-6-9-18-16-32(29,30)26-22(25)21(18)20;1-23(2,19-10-3-4-11-25-19)22(28)27-12-6-7-16(13-27)14-31-18-9-5-8-17-15-32(29,30)26-21(24)20(17)18;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;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/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);3-6,9-12,17H,7-8,13-16H2,1-2H3,(H2,25,26);3-5,8-11,16H,6-7,12-15H2,1-2H3,(H2,24,26);2,5-10,17H,3-4,11-15H2,1H3,(H2,24,25);1-3,6-9,14H,4-5,10-13H2,(H2,21,23)/t18-;2*17-;16-;17-;14-/m000000/s1
InChIKeyATYLPEANXXIESJ-GAHGKICPSA-N
MW2772.39 g/mol
LogP15.15
Rot. Bonds29

About 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;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methyl-2-phenylpropan-1-one;[(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-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methyl-2-pyridin-2-ylpropan-1-one;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-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;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methyl-2-phenylpropan-1-one;[(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-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methyl-2-pyridin-2-ylpropan-1-one;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone (PubChem CID 157229668) has the molecular formula C141H163N23O25S6 and a molecular weight of 2772.39 g/mol. Its IUPAC name is 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;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methyl-2-phenylpropan-1-one;[(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-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methyl-2-pyridin-2-ylpropan-1-one;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name1-[(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;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methyl-2-phenylpropan-1-one;[(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-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methyl-2-pyridin-2-ylpropan-1-one;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone
PubChem CID157229668
Molecular FormulaC141H163N23O25S6
Molecular Weight2772.39 g/mol
Exact Mass2770.05
IUPAC Name1-[(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;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methyl-2-phenylpropan-1-one;[(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-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methyl-2-pyridin-2-ylpropan-1-one;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone
SMILESCC(C)(C(=O)N1CCC[C@H](COc2cccc3c2C(N)=NS(=O)(=O)C3)C1)c1ccccc1.CC(C)(C(=O)N1CCC[C@H](COc2cccc3c2C(N)=NS(=O)(=O)C3)C1)c1ccccn1.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)c4ccccn4)C3)c21
InChIInChI=1S/C26H27N3O4S.C25H30N6O4S.C24H29N3O4S.C23H28N4O4S.C23H27N3O5S.C20H22N4O4S/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;1-24(2,19-10-4-3-5-11-19)23(28)27-13-7-8-17(14-27)15-31-20-12-6-9-18-16-32(29,30)26-22(25)21(18)20;1-23(2,19-10-3-4-11-25-19)22(28)27-12-6-7-16(13-27)14-31-18-9-5-8-17-15-32(29,30)26-21(24)20(17)18;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;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/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);3-6,9-12,17H,7-8,13-16H2,1-2H3,(H2,25,26);3-5,8-11,16H,6-7,12-15H2,1-2H3,(H2,24,26);2,5-10,17H,3-4,11-15H2,1H3,(H2,24,25);1-3,6-9,14H,4-5,10-13H2,(H2,21,23)/t18-;2*17-;16-;17-;14-/m000000/s1
InChIKeyATYLPEANXXIESJ-GAHGKICPSA-N
XLogP15.15
TPSA678.08 Ų
H-Bond Donors6
H-Bond Acceptors36
Rotatable Bonds29
Heavy Atoms195
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002772.39
LogP ≤ 515.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1036

Analyze 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;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methyl-2-phenylpropan-1-one;[(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-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methyl-2-pyridin-2-ylpropan-1-one;[(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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Launch Full Analysis

Related Compounds

6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[4-methoxy-3-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]pyridine-2,6-dicarboxamide
CID 44192219
6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[3-[3-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-4-methoxyphenyl]methyl]pyridine-2,6-dicarboxamide
CID 44192476
N-{[1,6-diethyl-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridin-5-yl]methyl}-N'-{[6-(methyloxy)-3'-(1-piperazinylmethyl)-3-biphenylyl]methyl}-2,6-pyridinedicarboxamide
CID 44192573
2-N-[[3-[3-[(4-acetylpiperazin-1-yl)methyl]phenyl]-4-methoxyphenyl]methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide
CID 44192769
6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[3-[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-methoxyphenyl]methyl]pyridine-2,6-dicarboxamide
CID 44192770
6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[4-methoxy-3-[3-(piperidin-1-ylmethyl)phenyl]phenyl]methyl]pyridine-2,6-dicarboxamide
CID 44192865
6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[4-methoxy-3-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]pyridine-2,6-dicarboxamide
CID 44193056
6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[4-methoxy-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]pyridine-2,6-dicarboxamide
CID 44193150
N-{[1,6-diethyl-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridin-5-yl]methyl}-N'-({6-(methyloxy)-3'-[(1-methyl-4-piperidinyl)methyl]-3-biphenylyl}methyl)-2,6-pyridinedicarboxamide
CID 44193531
6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[4-methoxy-3-[3-(piperidin-4-ylmethyl)phenyl]phenyl]methyl]pyridine-2,6-dicarboxamide
CID 57819370
6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[3-[3-[[(3R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-4-methoxyphenyl]methyl]pyridine-2,6-dicarboxamide
CID 68908974
6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[4-methoxy-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]pyridine-2,6-dicarboxamide
CID 68911531

Frequently Asked Questions

What is the IUPAC name of 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;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methyl-2-phenylpropan-1-one;[(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-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methyl-2-pyridin-2-ylpropan-1-one;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone?
The IUPAC name of 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;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methyl-2-phenylpropan-1-one;[(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-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methyl-2-pyridin-2-ylpropan-1-one;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone (CID 157229668) is 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;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methyl-2-phenylpropan-1-one;[(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-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methyl-2-pyridin-2-ylpropan-1-one;[(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 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;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methyl-2-phenylpropan-1-one;[(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-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methyl-2-pyridin-2-ylpropan-1-one;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone?
The canonical SMILES for 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;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methyl-2-phenylpropan-1-one;[(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-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methyl-2-pyridin-2-ylpropan-1-one;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone is CC(C)(C(=O)N1CCC[C@H](COc2cccc3c2C(N)=NS(=O)(=O)C3)C1)c1ccccc1.CC(C)(C(=O)N1CCC[C@H](COc2cccc3c2C(N)=NS(=O)(=O)C3)C1)c1ccccn1.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)c4ccccn4)C3)c21.
What is the InChIKey of 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;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methyl-2-phenylpropan-1-one;[(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-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methyl-2-pyridin-2-ylpropan-1-one;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone?
The InChIKey is ATYLPEANXXIESJ-GAHGKICPSA-N. The full InChI is InChI=1S/C26H27N3O4S.C25H30N6O4S.C24H29N3O4S.C23H28N4O4S.C23H27N3O5S.C20H22N4O4S/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;1-24(2,19-10-4-3-5-11-19)23(28)27-13-7-8-17(14-27)15-31-20-12-6-9-18-16-32(29,30)26-22(25)21(18)20;1-23(2,19-10-3-4-11-25-19)22(28)27-12-6-7-16(13-27)14-31-18-9-5-8-17-15-32(29,30)26-21(24)20(17)18;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;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/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);3-6,9-12,17H,7-8,13-16H2,1-2H3,(H2,25,26);3-5,8-11,16H,6-7,12-15H2,1-2H3,(H2,24,26);2,5-10,17H,3-4,11-15H2,1H3,(H2,24,25);1-3,6-9,14H,4-5,10-13H2,(H2,21,23)/t18-;2*17-;16-;17-;14-/m000000/s1.
What are the key properties of 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;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methyl-2-phenylpropan-1-one;[(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-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methyl-2-pyridin-2-ylpropan-1-one;[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-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;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methyl-2-phenylpropan-1-one;[(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-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methyl-2-pyridin-2-ylpropan-1-one;[(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 2772.39 g/mol, XLogP of 15.15, 29 rotatable bonds, 6 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 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;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methyl-2-phenylpropan-1-one;[(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-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methyl-2-pyridin-2-ylpropan-1-one;[(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 157229668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).