N'-benzoyl-6-(4-chlorophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;N'-benzyl-6-(4-chlorophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(4-bromophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(2-ethoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(2-oxoazepan-3-yl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide

C177H132BrCl6N19O11S7 — CID 157096261

About N'-benzoyl-6-(4-chlorophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;N'-benzyl-6-(4-chlorophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(4-bromophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(2-ethoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(2-oxoazepan-3-yl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide

N'-benzoyl-6-(4-chlorophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;N'-benzyl-6-(4-chlorophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(4-bromophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(2-ethoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(2-oxoazepan-3-yl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 157096261) has the molecular formula C177H132BrCl6N19O11S7 and a molecular weight of 3218.22 g/mol. Its IUPAC name is N'-benzoyl-6-(4-chlorophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;N'-benzyl-6-(4-chlorophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(4-bromophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(2-ethoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(2-oxoazepan-3-yl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

• Compound Name: N'-benzoyl-6-(4-chlorophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;N'-benzyl-6-(4-chlorophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(4-bromophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(2-ethoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(2-oxoazepan-3-yl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
• PubChem CID: 157096261
• Molecular Formula: C177H132BrCl6N19O11S7
• Molecular Weight: 3218.22 g/mol
• Exact Mass: 3211.57
• IUPAC Name: N'-benzoyl-6-(4-chlorophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;N'-benzyl-6-(4-chlorophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(4-bromophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(2-ethoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(2-oxoazepan-3-yl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
• SMILES: CCOCCNC(=O)c1ccc2c(c1)N=C(c1ccc(Cl)cc1)c1ccccc1S2.CONC(=O)c1ccc2c(c1)N=C(c1ccc(Br)cc1)c1ccccc1S2.O=C(NC1CCCCNC1=O)c1ccc2c(c1)N=C(c1ccc(Cl)cc1)c1ccccc1S2.O=C(NCc1ccccn1)c1ccc2c(c1)N=C(c1ccc(Cl)cc1)c1ccccc1S2.O=C(NCc1ccncc1)c1ccc2c(c1)N=C(c1ccc(Cl)cc1)c1ccccc1S2.O=C(NNC(=O)c1ccc2c(c1)N=C(c1ccc(Cl)cc1)c1ccccc1S2)c1ccccc1.O=C(NNCc1ccccc1)c1ccc2c(c1)N=C(c1ccc(Cl)cc1)c1ccccc1S2
• InChI: InChI=1S/C27H18ClN3O2S.C27H20ClN3OS.C26H22ClN3O2S.2C26H18ClN3OS.C24H21ClN2O2S.C21H15BrN2O2S/c28-20-13-10-17(11-14-20)25-21-8-4-5-9-23(21)34-24-15-12-19(16-22(24)29-25)27(33)31-30-26(32)18-6-2-1-3-7-18;28-21-13-10-19(11-14-21)26-22-8-4-5-9-24(22)33-25-15-12-20(16-23(25)30-26)27(32)31-29-17-18-6-2-1-3-7-18;27-18-11-8-16(9-12-18)24-19-5-1-2-7-22(19)33-23-13-10-17(15-21(23)29-24)25(31)30-20-6-3-4-14-28-26(20)32;27-19-11-8-17(9-12-19)25-21-6-1-2-7-23(21)32-24-13-10-18(15-22(24)30-25)26(31)29-16-20-5-3-4-14-28-20;27-20-8-5-18(6-9-20)25-21-3-1-2-4-23(21)32-24-10-7-19(15-22(24)30-25)26(31)29-16-17-11-13-28-14-12-17;1-2-29-14-13-26-24(28)17-9-12-22-20(15-17)27-23(16-7-10-18(25)11-8-16)19-5-3-4-6-21(19)30-22;1-26-24-21(25)14-8-11-19-17(12-14)23-20(13-6-9-15(22)10-7-13)16-4-2-3-5-18(16)27-19/h1-16H,(H,30,32)(H,31,33);1-16,29H,17H2,(H,31,32);1-2,5,7-13,15,20H,3-4,6,14H2,(H,28,32)(H,30,31);2*1-15H,16H2,(H,29,31);3-12,15H,2,13-14H2,1H3,(H,26,28);2-12H,1H3,(H,24,25)
• InChIKey: AFFYHHANGXCJNB-UHFFFAOYSA-N
• XLogP: 41.54
• TPSA: 404.69 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 28
• Rotatable Bonds: 28
• Heavy Atoms: 221
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3218.22
LogP ≤ 5	41.54
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-benzoyl-6-(4-chlorophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;N'-benzyl-6-(4-chlorophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(4-bromophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(2-ethoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(2-oxoazepan-3-yl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?

The IUPAC name of N'-benzoyl-6-(4-chlorophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;N'-benzyl-6-(4-chlorophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(4-bromophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(2-ethoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(2-oxoazepan-3-yl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide (CID 157096261) is N'-benzoyl-6-(4-chlorophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;N'-benzyl-6-(4-chlorophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(4-bromophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(2-ethoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(2-oxoazepan-3-yl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide.

What is the SMILES notation for N'-benzoyl-6-(4-chlorophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;N'-benzyl-6-(4-chlorophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(4-bromophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(2-ethoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(2-oxoazepan-3-yl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?

The canonical SMILES for N'-benzoyl-6-(4-chlorophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;N'-benzyl-6-(4-chlorophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(4-bromophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(2-ethoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(2-oxoazepan-3-yl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide is CCOCCNC(=O)c1ccc2c(c1)N=C(c1ccc(Cl)cc1)c1ccccc1S2.CONC(=O)c1ccc2c(c1)N=C(c1ccc(Br)cc1)c1ccccc1S2.O=C(NC1CCCCNC1=O)c1ccc2c(c1)N=C(c1ccc(Cl)cc1)c1ccccc1S2.O=C(NCc1ccccn1)c1ccc2c(c1)N=C(c1ccc(Cl)cc1)c1ccccc1S2.O=C(NCc1ccncc1)c1ccc2c(c1)N=C(c1ccc(Cl)cc1)c1ccccc1S2.O=C(NNC(=O)c1ccc2c(c1)N=C(c1ccc(Cl)cc1)c1ccccc1S2)c1ccccc1.O=C(NNCc1ccccc1)c1ccc2c(c1)N=C(c1ccc(Cl)cc1)c1ccccc1S2.

What is the InChIKey of N'-benzoyl-6-(4-chlorophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;N'-benzyl-6-(4-chlorophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(4-bromophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(2-ethoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(2-oxoazepan-3-yl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?

The InChIKey is AFFYHHANGXCJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClN3O2S.C27H20ClN3OS.C26H22ClN3O2S.2C26H18ClN3OS.C24H21ClN2O2S.C21H15BrN2O2S/c28-20-13-10-17(11-14-20)25-21-8-4-5-9-23(21)34-24-15-12-19(16-22(24)29-25)27(33)31-30-26(32)18-6-2-1-3-7-18;28-21-13-10-19(11-14-21)26-22-8-4-5-9-24(22)33-25-15-12-20(16-23(25)30-26)27(32)31-29-17-18-6-2-1-3-7-18;27-18-11-8-16(9-12-18)24-19-5-1-2-7-22(19)33-23-13-10-17(15-21(23)29-24)25(31)30-20-6-3-4-14-28-26(20)32;27-19-11-8-17(9-12-19)25-21-6-1-2-7-23(21)32-24-13-10-18(15-22(24)30-25)26(31)29-16-20-5-3-4-14-28-20;27-20-8-5-18(6-9-20)25-21-3-1-2-4-23(21)32-24-10-7-19(15-22(24)30-25)26(31)29-16-17-11-13-28-14-12-17;1-2-29-14-13-26-24(28)17-9-12-22-20(15-17)27-23(16-7-10-18(25)11-8-16)19-5-3-4-6-21(19)30-22;1-26-24-21(25)14-8-11-19-17(12-14)23-20(13-6-9-15(22)10-7-13)16-4-2-3-5-18(16)27-19/h1-16H,(H,30,32)(H,31,33);1-16,29H,17H2,(H,31,32);1-2,5,7-13,15,20H,3-4,6,14H2,(H,28,32)(H,30,31);2*1-15H,16H2,(H,29,31);3-12,15H,2,13-14H2,1H3,(H,26,28);2-12H,1H3,(H,24,25).

What are the key properties of N'-benzoyl-6-(4-chlorophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;N'-benzyl-6-(4-chlorophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(4-bromophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(2-ethoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(2-oxoazepan-3-yl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?

N'-benzoyl-6-(4-chlorophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;N'-benzyl-6-(4-chlorophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(4-bromophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(2-ethoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(2-oxoazepan-3-yl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 3218.22 g/mol, XLogP of 41.54, 28 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for N'-benzoyl-6-(4-chlorophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;N'-benzyl-6-(4-chlorophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(4-bromophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(2-ethoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(2-oxoazepan-3-yl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 157096261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).