N'-benzyl-6-[(4-chlorophenyl)methylimino]-5H-benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-[2-(4-chlorophenyl)ethyl]-N-(2-oxoazepan-3-yl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-[(4-chlorophenyl)methylimino]-N-(2-ethoxyethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-methoxy-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;6-(pyridin-3-ylmethylimino)-N-[(4-sulfamoylphenyl)methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-(pyridin-3-ylmethyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

C155H135Cl3N24O11S7 — CID 158255826

About N'-benzyl-6-[(4-chlorophenyl)methylimino]-5H-benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-[2-(4-chlorophenyl)ethyl]-N-(2-oxoazepan-3-yl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-[(4-chlorophenyl)methylimino]-N-(2-ethoxyethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-methoxy-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;6-(pyridin-3-ylmethylimino)-N-[(4-sulfamoylphenyl)methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-(pyridin-3-ylmethyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

N'-benzyl-6-[(4-chlorophenyl)methylimino]-5H-benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-[2-(4-chlorophenyl)ethyl]-N-(2-oxoazepan-3-yl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-[(4-chlorophenyl)methylimino]-N-(2-ethoxyethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-methoxy-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;6-(pyridin-3-ylmethylimino)-N-[(4-sulfamoylphenyl)methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-(pyridin-3-ylmethyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 158255826) has the molecular formula C155H135Cl3N24O11S7 and a molecular weight of 2840.77 g/mol. Its IUPAC name is N'-benzyl-6-[(4-chlorophenyl)methylimino]-5H-benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-[2-(4-chlorophenyl)ethyl]-N-(2-oxoazepan-3-yl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-[(4-chlorophenyl)methylimino]-N-(2-ethoxyethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-methoxy-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;6-(pyridin-3-ylmethylimino)-N-[(4-sulfamoylphenyl)methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-(pyridin-3-ylmethyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

• Compound Name: N'-benzyl-6-[(4-chlorophenyl)methylimino]-5H-benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-[2-(4-chlorophenyl)ethyl]-N-(2-oxoazepan-3-yl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-[(4-chlorophenyl)methylimino]-N-(2-ethoxyethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-methoxy-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;6-(pyridin-3-ylmethylimino)-N-[(4-sulfamoylphenyl)methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-(pyridin-3-ylmethyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
• PubChem CID: 158255826
• Molecular Formula: C155H135Cl3N24O11S7
• Molecular Weight: 2840.77 g/mol
• Exact Mass: 2836.79
• IUPAC Name: N'-benzyl-6-[(4-chlorophenyl)methylimino]-5H-benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-[2-(4-chlorophenyl)ethyl]-N-(2-oxoazepan-3-yl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-[(4-chlorophenyl)methylimino]-N-(2-ethoxyethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-methoxy-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;6-(pyridin-3-ylmethylimino)-N-[(4-sulfamoylphenyl)methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-(pyridin-3-ylmethyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
• SMILES: CCOCCNC(=O)c1ccc2c(c1)N/C(=N\Cc1ccc(Cl)cc1)c1ccccc1S2.CONC(=O)c1ccc2c(c1)N/C(=N\Cc1cccnc1)c1ccccc1S2.NS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)N/C(=N\Cc2cccnc2)c2ccccc2S3)cc1.O=C(NC1CCCCNC1=O)c1ccc2c(c1)N=C(CCc1ccc(Cl)cc1)c1ccccc1S2.O=C(NCc1cccnc1)c1ccc2c(c1)N/C(=N\Cc1cccnc1)c1ccccc1S2.O=C(NNCc1ccccc1)c1ccc2c(c1)N/C(=N\Cc1ccc(Cl)cc1)c1ccccc1S2
• InChI: InChI=1S/C28H23ClN4OS.C28H26ClN3O2S.C27H23N5O3S2.C26H21N5OS.C25H24ClN3O2S.C21H18N4O2S/c29-22-13-10-20(11-14-22)17-30-27-23-8-4-5-9-25(23)35-26-15-12-21(16-24(26)32-27)28(34)33-31-18-19-6-2-1-3-7-19;29-20-12-8-18(9-13-20)10-14-22-21-5-1-2-7-25(21)35-26-15-11-19(17-24(26)31-22)27(33)32-23-6-3-4-16-30-28(23)34;28-37(34,35)21-10-7-18(8-11-21)16-31-27(33)20-9-12-25-23(14-20)32-26(22-5-1-2-6-24(22)36-25)30-17-19-4-3-13-29-15-19;32-26(30-17-19-6-4-12-28-15-19)20-9-10-24-22(13-20)31-25(21-7-1-2-8-23(21)33-24)29-16-18-5-3-11-27-14-18;1-2-31-14-13-27-25(30)18-9-12-23-21(15-18)29-24(20-5-3-4-6-22(20)32-23)28-16-17-7-10-19(26)11-8-17;1-27-25-21(26)15-8-9-19-17(11-15)24-20(16-6-2-3-7-18(16)28-19)23-13-14-5-4-10-22-12-14/h1-16,31H,17-18H2,(H,30,32)(H,33,34);1-2,5,7-9,11-13,15,17,23H,3-4,6,10,14,16H2,(H,30,34)(H,32,33);1-15H,16-17H2,(H,30,32)(H,31,33)(H2,28,34,35);1-15H,16-17H2,(H,29,31)(H,30,32);3-12,15H,2,13-14,16H2,1H3,(H,27,30)(H,28,29);2-12H,13H2,1H3,(H,23,24)(H,25,26)
• InChIKey: GHGSHQLOQLWPPI-UHFFFAOYSA-N
• XLogP: 30.89
• TPSA: 480.22 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 28
• Rotatable Bonds: 33
• Heavy Atoms: 200
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2840.77
LogP ≤ 5	30.89
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-6-[(4-chlorophenyl)methylimino]-5H-benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-[2-(4-chlorophenyl)ethyl]-N-(2-oxoazepan-3-yl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-[(4-chlorophenyl)methylimino]-N-(2-ethoxyethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-methoxy-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;6-(pyridin-3-ylmethylimino)-N-[(4-sulfamoylphenyl)methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-(pyridin-3-ylmethyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?

The IUPAC name of N'-benzyl-6-[(4-chlorophenyl)methylimino]-5H-benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-[2-(4-chlorophenyl)ethyl]-N-(2-oxoazepan-3-yl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-[(4-chlorophenyl)methylimino]-N-(2-ethoxyethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-methoxy-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;6-(pyridin-3-ylmethylimino)-N-[(4-sulfamoylphenyl)methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-(pyridin-3-ylmethyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (CID 158255826) is N'-benzyl-6-[(4-chlorophenyl)methylimino]-5H-benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-[2-(4-chlorophenyl)ethyl]-N-(2-oxoazepan-3-yl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-[(4-chlorophenyl)methylimino]-N-(2-ethoxyethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-methoxy-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;6-(pyridin-3-ylmethylimino)-N-[(4-sulfamoylphenyl)methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-(pyridin-3-ylmethyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

What is the SMILES notation for N'-benzyl-6-[(4-chlorophenyl)methylimino]-5H-benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-[2-(4-chlorophenyl)ethyl]-N-(2-oxoazepan-3-yl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-[(4-chlorophenyl)methylimino]-N-(2-ethoxyethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-methoxy-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;6-(pyridin-3-ylmethylimino)-N-[(4-sulfamoylphenyl)methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-(pyridin-3-ylmethyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?

The canonical SMILES for N'-benzyl-6-[(4-chlorophenyl)methylimino]-5H-benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-[2-(4-chlorophenyl)ethyl]-N-(2-oxoazepan-3-yl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-[(4-chlorophenyl)methylimino]-N-(2-ethoxyethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-methoxy-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;6-(pyridin-3-ylmethylimino)-N-[(4-sulfamoylphenyl)methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-(pyridin-3-ylmethyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is CCOCCNC(=O)c1ccc2c(c1)N/C(=N\Cc1ccc(Cl)cc1)c1ccccc1S2.CONC(=O)c1ccc2c(c1)N/C(=N\Cc1cccnc1)c1ccccc1S2.NS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)N/C(=N\Cc2cccnc2)c2ccccc2S3)cc1.O=C(NC1CCCCNC1=O)c1ccc2c(c1)N=C(CCc1ccc(Cl)cc1)c1ccccc1S2.O=C(NCc1cccnc1)c1ccc2c(c1)N/C(=N\Cc1cccnc1)c1ccccc1S2.O=C(NNCc1ccccc1)c1ccc2c(c1)N/C(=N\Cc1ccc(Cl)cc1)c1ccccc1S2.

What is the InChIKey of N'-benzyl-6-[(4-chlorophenyl)methylimino]-5H-benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-[2-(4-chlorophenyl)ethyl]-N-(2-oxoazepan-3-yl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-[(4-chlorophenyl)methylimino]-N-(2-ethoxyethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-methoxy-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;6-(pyridin-3-ylmethylimino)-N-[(4-sulfamoylphenyl)methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-(pyridin-3-ylmethyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?

The InChIKey is GHGSHQLOQLWPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN4OS.C28H26ClN3O2S.C27H23N5O3S2.C26H21N5OS.C25H24ClN3O2S.C21H18N4O2S/c29-22-13-10-20(11-14-22)17-30-27-23-8-4-5-9-25(23)35-26-15-12-21(16-24(26)32-27)28(34)33-31-18-19-6-2-1-3-7-19;29-20-12-8-18(9-13-20)10-14-22-21-5-1-2-7-25(21)35-26-15-11-19(17-24(26)31-22)27(33)32-23-6-3-4-16-30-28(23)34;28-37(34,35)21-10-7-18(8-11-21)16-31-27(33)20-9-12-25-23(14-20)32-26(22-5-1-2-6-24(22)36-25)30-17-19-4-3-13-29-15-19;32-26(30-17-19-6-4-12-28-15-19)20-9-10-24-22(13-20)31-25(21-7-1-2-8-23(21)33-24)29-16-18-5-3-11-27-14-18;1-2-31-14-13-27-25(30)18-9-12-23-21(15-18)29-24(20-5-3-4-6-22(20)32-23)28-16-17-7-10-19(26)11-8-17;1-27-25-21(26)15-8-9-19-17(11-15)24-20(16-6-2-3-7-18(16)28-19)23-13-14-5-4-10-22-12-14/h1-16,31H,17-18H2,(H,30,32)(H,33,34);1-2,5,7-9,11-13,15,17,23H,3-4,6,10,14,16H2,(H,30,34)(H,32,33);1-15H,16-17H2,(H,30,32)(H,31,33)(H2,28,34,35);1-15H,16-17H2,(H,29,31)(H,30,32);3-12,15H,2,13-14,16H2,1H3,(H,27,30)(H,28,29);2-12H,13H2,1H3,(H,23,24)(H,25,26).

What are the key properties of N'-benzyl-6-[(4-chlorophenyl)methylimino]-5H-benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-[2-(4-chlorophenyl)ethyl]-N-(2-oxoazepan-3-yl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-[(4-chlorophenyl)methylimino]-N-(2-ethoxyethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-methoxy-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;6-(pyridin-3-ylmethylimino)-N-[(4-sulfamoylphenyl)methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-(pyridin-3-ylmethyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?

N'-benzyl-6-[(4-chlorophenyl)methylimino]-5H-benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-[2-(4-chlorophenyl)ethyl]-N-(2-oxoazepan-3-yl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-[(4-chlorophenyl)methylimino]-N-(2-ethoxyethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-methoxy-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;6-(pyridin-3-ylmethylimino)-N-[(4-sulfamoylphenyl)methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-(pyridin-3-ylmethyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 2840.77 g/mol, XLogP of 30.89, 33 rotatable bonds, 14 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for N'-benzyl-6-[(4-chlorophenyl)methylimino]-5H-benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-[2-(4-chlorophenyl)ethyl]-N-(2-oxoazepan-3-yl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-[(4-chlorophenyl)methylimino]-N-(2-ethoxyethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-methoxy-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;6-(pyridin-3-ylmethylimino)-N-[(4-sulfamoylphenyl)methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-(pyridin-3-ylmethyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 158255826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).