N'-benzoyl-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carbohydrazide;N-methoxy-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;N'-(2-phenylacetyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carbohydrazide;6-pyridin-2-yl-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-[(4-sulfamoylphenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide

C174H127N27O12S8 — CID 157348400

IUPACN'-benzoyl-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carbohydrazide;N-methoxy-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;N'-(2-phenylacetyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carbohydrazide;6-pyridin-2-yl-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-[(4-sulfamoylphenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCONC(=O)c1ccc2c(c1)N=C(c1ccccn1)c1ccccc1S2.NS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)N=C(c2ccccn2)c2ccccc2S3)cc1.O=C(Cc1ccccc1)NNC(=O)c1ccc2c(c1)N=C(c1ccccn1)c1ccccc1S2.O=C(NCc1ccccn1)c1ccc2c(c1)N=C(c1ccccn1)c1ccccc1S2.O=C(NCc1cccnc1)c1ccc2c(c1)N=C(c1ccccn1)c1ccccc1S2.O=C(NCc1ccncc1)c1ccc2c(c1)N=C(c1ccccn1)c1ccccc1S2.O=C(NNC(=O)c1ccc2c(c1)N=C(c1ccccn1)c1ccccc1S2)c1ccccc1
InChIInChI=1S/C27H20N4O2S.C26H20N4O3S2.C26H18N4O2S.3C25H18N4OS.C20H15N3O2S/c32-25(16-18-8-2-1-3-9-18)30-31-27(33)19-13-14-24-22(17-19)29-26(21-11-6-7-15-28-21)20-10-4-5-12-23(20)34-24;27-35(32,33)19-11-8-17(9-12-19)16-29-26(31)18-10-13-24-22(15-18)30-25(21-6-3-4-14-28-21)20-5-1-2-7-23(20)34-24;31-25(17-8-2-1-3-9-17)29-30-26(32)18-13-14-23-21(16-18)28-24(20-11-6-7-15-27-20)19-10-4-5-12-22(19)33-23;30-25(28-16-18-7-3-5-13-26-18)17-11-12-23-21(15-17)29-24(20-9-4-6-14-27-20)19-8-1-2-10-22(19)31-23;30-25(28-16-17-6-5-12-26-15-17)18-10-11-23-21(14-18)29-24(20-8-3-4-13-27-20)19-7-1-2-9-22(19)31-23;30-25(28-16-17-10-13-26-14-11-17)18-8-9-23-21(15-18)29-24(20-6-3-4-12-27-20)19-5-1-2-7-22(19)31-23;1-25-23-20(24)13-9-10-18-16(12-13)22-19(15-7-4-5-11-21-15)14-6-2-3-8-17(14)26-18/h1-15,17H,16H2,(H,30,32)(H,31,33);1-15H,16H2,(H,29,31)(H2,27,32,33);1-16H,(H,29,31)(H,30,32);3*1-15H,16H2,(H,28,30);2-12H,1H3,(H,23,24)
InChIKeyBHFZIFXTYHSBTL-UHFFFAOYSA-N
MW3044.64 g/mol
LogP32.93
Rot. Bonds27

About N'-benzoyl-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carbohydrazide;N-methoxy-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;N'-(2-phenylacetyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carbohydrazide;6-pyridin-2-yl-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-[(4-sulfamoylphenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide

N'-benzoyl-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carbohydrazide;N-methoxy-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;N'-(2-phenylacetyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carbohydrazide;6-pyridin-2-yl-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-[(4-sulfamoylphenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 157348400) has the molecular formula C174H127N27O12S8 and a molecular weight of 3044.64 g/mol. Its IUPAC name is N'-benzoyl-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carbohydrazide;N-methoxy-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;N'-(2-phenylacetyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carbohydrazide;6-pyridin-2-yl-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-[(4-sulfamoylphenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN'-benzoyl-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carbohydrazide;N-methoxy-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;N'-(2-phenylacetyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carbohydrazide;6-pyridin-2-yl-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-[(4-sulfamoylphenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID157348400
Molecular FormulaC174H127N27O12S8
Molecular Weight3044.64 g/mol
Exact Mass3041.79
IUPAC NameN'-benzoyl-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carbohydrazide;N-methoxy-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;N'-(2-phenylacetyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carbohydrazide;6-pyridin-2-yl-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-[(4-sulfamoylphenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCONC(=O)c1ccc2c(c1)N=C(c1ccccn1)c1ccccc1S2.NS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)N=C(c2ccccn2)c2ccccc2S3)cc1.O=C(Cc1ccccc1)NNC(=O)c1ccc2c(c1)N=C(c1ccccn1)c1ccccc1S2.O=C(NCc1ccccn1)c1ccc2c(c1)N=C(c1ccccn1)c1ccccc1S2.O=C(NCc1cccnc1)c1ccc2c(c1)N=C(c1ccccn1)c1ccccc1S2.O=C(NCc1ccncc1)c1ccc2c(c1)N=C(c1ccccn1)c1ccccc1S2.O=C(NNC(=O)c1ccc2c(c1)N=C(c1ccccn1)c1ccccc1S2)c1ccccc1
InChIInChI=1S/C27H20N4O2S.C26H20N4O3S2.C26H18N4O2S.3C25H18N4OS.C20H15N3O2S/c32-25(16-18-8-2-1-3-9-18)30-31-27(33)19-13-14-24-22(17-19)29-26(21-11-6-7-15-28-21)20-10-4-5-12-23(20)34-24;27-35(32,33)19-11-8-17(9-12-19)16-29-26(31)18-10-13-24-22(15-18)30-25(21-6-3-4-14-28-21)20-5-1-2-7-23(20)34-24;31-25(17-8-2-1-3-9-17)29-30-26(32)18-13-14-23-21(16-18)28-24(20-11-6-7-15-27-20)19-10-4-5-12-22(19)33-23;30-25(28-16-18-7-3-5-13-26-18)17-11-12-23-21(15-17)29-24(20-9-4-6-14-27-20)19-8-1-2-10-22(19)31-23;30-25(28-16-17-6-5-12-26-15-17)18-10-11-23-21(14-18)29-24(20-8-3-4-13-27-20)19-7-1-2-9-22(19)31-23;30-25(28-16-17-10-13-26-14-11-17)18-8-9-23-21(15-18)29-24(20-6-3-4-12-27-20)19-5-1-2-7-22(19)31-23;1-25-23-20(24)13-9-10-18-16(12-13)22-19(15-7-4-5-11-21-15)14-6-2-3-8-17(14)26-18/h1-15,17H,16H2,(H,30,32)(H,31,33);1-15H,16H2,(H,29,31)(H2,27,32,33);1-16H,(H,29,31)(H,30,32);3*1-15H,16H2,(H,28,30);2-12H,1H3,(H,23,24)
InChIKeyBHFZIFXTYHSBTL-UHFFFAOYSA-N
XLogP32.93
TPSA546.71 Ų
H-Bond Donors10
H-Bond Acceptors36
Rotatable Bonds27
Heavy Atoms221
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003044.64
LogP ≤ 532.93
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N'-benzoyl-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carbohydrazide;N-methoxy-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;N'-(2-phenylacetyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carbohydrazide;6-pyridin-2-yl-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-[(4-sulfamoylphenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-benzoyl-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carbohydrazide;N-methoxy-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;N'-(2-phenylacetyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carbohydrazide;6-pyridin-2-yl-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-[(4-sulfamoylphenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N'-benzoyl-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carbohydrazide;N-methoxy-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;N'-(2-phenylacetyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carbohydrazide;6-pyridin-2-yl-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-[(4-sulfamoylphenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide (CID 157348400) is N'-benzoyl-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carbohydrazide;N-methoxy-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;N'-(2-phenylacetyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carbohydrazide;6-pyridin-2-yl-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-[(4-sulfamoylphenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N'-benzoyl-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carbohydrazide;N-methoxy-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;N'-(2-phenylacetyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carbohydrazide;6-pyridin-2-yl-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-[(4-sulfamoylphenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N'-benzoyl-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carbohydrazide;N-methoxy-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;N'-(2-phenylacetyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carbohydrazide;6-pyridin-2-yl-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-[(4-sulfamoylphenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide is CONC(=O)c1ccc2c(c1)N=C(c1ccccn1)c1ccccc1S2.NS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)N=C(c2ccccn2)c2ccccc2S3)cc1.O=C(Cc1ccccc1)NNC(=O)c1ccc2c(c1)N=C(c1ccccn1)c1ccccc1S2.O=C(NCc1ccccn1)c1ccc2c(c1)N=C(c1ccccn1)c1ccccc1S2.O=C(NCc1cccnc1)c1ccc2c(c1)N=C(c1ccccn1)c1ccccc1S2.O=C(NCc1ccncc1)c1ccc2c(c1)N=C(c1ccccn1)c1ccccc1S2.O=C(NNC(=O)c1ccc2c(c1)N=C(c1ccccn1)c1ccccc1S2)c1ccccc1.
What is the InChIKey of N'-benzoyl-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carbohydrazide;N-methoxy-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;N'-(2-phenylacetyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carbohydrazide;6-pyridin-2-yl-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-[(4-sulfamoylphenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is BHFZIFXTYHSBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O2S.C26H20N4O3S2.C26H18N4O2S.3C25H18N4OS.C20H15N3O2S/c32-25(16-18-8-2-1-3-9-18)30-31-27(33)19-13-14-24-22(17-19)29-26(21-11-6-7-15-28-21)20-10-4-5-12-23(20)34-24;27-35(32,33)19-11-8-17(9-12-19)16-29-26(31)18-10-13-24-22(15-18)30-25(21-6-3-4-14-28-21)20-5-1-2-7-23(20)34-24;31-25(17-8-2-1-3-9-17)29-30-26(32)18-13-14-23-21(16-18)28-24(20-11-6-7-15-27-20)19-10-4-5-12-22(19)33-23;30-25(28-16-18-7-3-5-13-26-18)17-11-12-23-21(15-17)29-24(20-9-4-6-14-27-20)19-8-1-2-10-22(19)31-23;30-25(28-16-17-6-5-12-26-15-17)18-10-11-23-21(14-18)29-24(20-8-3-4-13-27-20)19-7-1-2-9-22(19)31-23;30-25(28-16-17-10-13-26-14-11-17)18-8-9-23-21(15-18)29-24(20-6-3-4-12-27-20)19-5-1-2-7-22(19)31-23;1-25-23-20(24)13-9-10-18-16(12-13)22-19(15-7-4-5-11-21-15)14-6-2-3-8-17(14)26-18/h1-15,17H,16H2,(H,30,32)(H,31,33);1-15H,16H2,(H,29,31)(H2,27,32,33);1-16H,(H,29,31)(H,30,32);3*1-15H,16H2,(H,28,30);2-12H,1H3,(H,23,24).
What are the key properties of N'-benzoyl-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carbohydrazide;N-methoxy-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;N'-(2-phenylacetyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carbohydrazide;6-pyridin-2-yl-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-[(4-sulfamoylphenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide?
N'-benzoyl-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carbohydrazide;N-methoxy-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;N'-(2-phenylacetyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carbohydrazide;6-pyridin-2-yl-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-[(4-sulfamoylphenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 3044.64 g/mol, XLogP of 32.93, 27 rotatable bonds, 10 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzoyl-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carbohydrazide;N-methoxy-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;N'-(2-phenylacetyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carbohydrazide;6-pyridin-2-yl-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-[(4-sulfamoylphenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 157348400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).