N'-acetyl-6-(2-chlorophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;N'-acetyl-6-(3-fluoro-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(2-chlorophenyl)-N'-cyclohexyl-N'-methylbenzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(4-chlorophenyl)-N'-cyclohexyl-N'-methylbenzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(2-chlorophenyl)-N-(2-pyridin-2-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(2-fluorophenyl)-N-morpholin-4-ylbenzo[b][1,4]benzothiazepine-3-carboxamide

C148H123Cl4F2N19O9S6 — CID 157306799

About N'-acetyl-6-(2-chlorophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;N'-acetyl-6-(3-fluoro-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(2-chlorophenyl)-N'-cyclohexyl-N'-methylbenzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(4-chlorophenyl)-N'-cyclohexyl-N'-methylbenzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(2-chlorophenyl)-N-(2-pyridin-2-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(2-fluorophenyl)-N-morpholin-4-ylbenzo[b][1,4]benzothiazepine-3-carboxamide

N'-acetyl-6-(2-chlorophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;N'-acetyl-6-(3-fluoro-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(2-chlorophenyl)-N'-cyclohexyl-N'-methylbenzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(4-chlorophenyl)-N'-cyclohexyl-N'-methylbenzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(2-chlorophenyl)-N-(2-pyridin-2-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(2-fluorophenyl)-N-morpholin-4-ylbenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 157306799) has the molecular formula C148H123Cl4F2N19O9S6 and a molecular weight of 2683.95 g/mol. Its IUPAC name is N'-acetyl-6-(2-chlorophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;N'-acetyl-6-(3-fluoro-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(2-chlorophenyl)-N'-cyclohexyl-N'-methylbenzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(4-chlorophenyl)-N'-cyclohexyl-N'-methylbenzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(2-chlorophenyl)-N-(2-pyridin-2-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(2-fluorophenyl)-N-morpholin-4-ylbenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

• Compound Name: N'-acetyl-6-(2-chlorophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;N'-acetyl-6-(3-fluoro-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(2-chlorophenyl)-N'-cyclohexyl-N'-methylbenzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(4-chlorophenyl)-N'-cyclohexyl-N'-methylbenzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(2-chlorophenyl)-N-(2-pyridin-2-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(2-fluorophenyl)-N-morpholin-4-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
• PubChem CID: 157306799
• Molecular Formula: C148H123Cl4F2N19O9S6
• Molecular Weight: 2683.95 g/mol
• Exact Mass: 2679.68
• IUPAC Name: N'-acetyl-6-(2-chlorophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;N'-acetyl-6-(3-fluoro-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(2-chlorophenyl)-N'-cyclohexyl-N'-methylbenzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(4-chlorophenyl)-N'-cyclohexyl-N'-methylbenzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(2-chlorophenyl)-N-(2-pyridin-2-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(2-fluorophenyl)-N-morpholin-4-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
• SMILES: CC(=O)NNC(=O)c1ccc2c(c1)N=C(c1ccccc1Cl)c1ccccc1S2.CC(=O)NNC(=O)c1ccc2c(c1)N=C(c1ncccc1F)c1ccccc1S2.CN(NC(=O)c1ccc2c(c1)N=C(c1ccc(Cl)cc1)c1ccccc1S2)C1CCCCC1.CN(NC(=O)c1ccc2c(c1)N=C(c1ccccc1Cl)c1ccccc1S2)C1CCCCC1.O=C(NCCc1ccccn1)c1ccc2c(c1)N=C(c1ccccc1Cl)c1ccccc1S2.O=C(NN1CCOCC1)c1ccc2c(c1)N=C(c1ccccc1F)c1ccccc1S2
• InChI: InChI=1S/2C27H26ClN3OS.C27H20ClN3OS.C24H20FN3O2S.C22H16ClN3O2S.C21H15FN4O2S/c1-31(19-9-3-2-4-10-19)30-27(32)18-15-16-25-23(17-18)29-26(20-11-5-7-13-22(20)28)21-12-6-8-14-24(21)33-25;1-31(21-7-3-2-4-8-21)30-27(32)19-13-16-25-23(17-19)29-26(18-11-14-20(28)15-12-18)22-9-5-6-10-24(22)33-25;28-22-10-3-1-8-20(22)26-21-9-2-4-11-24(21)33-25-13-12-18(17-23(25)31-26)27(32)30-16-14-19-7-5-6-15-29-19;25-19-7-3-1-5-17(19)23-18-6-2-4-8-21(18)31-22-10-9-16(15-20(22)26-23)24(29)27-28-11-13-30-14-12-28;1-13(27)25-26-22(28)14-10-11-20-18(12-14)24-21(15-6-2-4-8-17(15)23)16-7-3-5-9-19(16)29-20;1-12(27)25-26-21(28)13-8-9-18-16(11-13)24-19(20-15(22)6-4-10-23-20)14-5-2-3-7-17(14)29-18/h5-8,11-17,19H,2-4,9-10H2,1H3,(H,30,32);5-6,9-17,21H,2-4,7-8H2,1H3,(H,30,32);1-13,15,17H,14,16H2,(H,30,32);1-10,15H,11-14H2,(H,27,29);2-12H,1H3,(H,25,27)(H,26,28);2-11H,1H3,(H,25,27)(H,26,28)
• InChIKey: BCOPPMWURGGINZ-UHFFFAOYSA-N
• XLogP: 32.93
• TPSA: 351.69 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 26
• Rotatable Bonds: 20
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2683.95
LogP ≤ 5	32.93
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-acetyl-6-(2-chlorophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;N'-acetyl-6-(3-fluoro-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(2-chlorophenyl)-N'-cyclohexyl-N'-methylbenzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(4-chlorophenyl)-N'-cyclohexyl-N'-methylbenzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(2-chlorophenyl)-N-(2-pyridin-2-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(2-fluorophenyl)-N-morpholin-4-ylbenzo[b][1,4]benzothiazepine-3-carboxamide?

The IUPAC name of N'-acetyl-6-(2-chlorophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;N'-acetyl-6-(3-fluoro-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(2-chlorophenyl)-N'-cyclohexyl-N'-methylbenzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(4-chlorophenyl)-N'-cyclohexyl-N'-methylbenzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(2-chlorophenyl)-N-(2-pyridin-2-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(2-fluorophenyl)-N-morpholin-4-ylbenzo[b][1,4]benzothiazepine-3-carboxamide (CID 157306799) is N'-acetyl-6-(2-chlorophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;N'-acetyl-6-(3-fluoro-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(2-chlorophenyl)-N'-cyclohexyl-N'-methylbenzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(4-chlorophenyl)-N'-cyclohexyl-N'-methylbenzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(2-chlorophenyl)-N-(2-pyridin-2-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(2-fluorophenyl)-N-morpholin-4-ylbenzo[b][1,4]benzothiazepine-3-carboxamide.

What is the SMILES notation for N'-acetyl-6-(2-chlorophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;N'-acetyl-6-(3-fluoro-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(2-chlorophenyl)-N'-cyclohexyl-N'-methylbenzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(4-chlorophenyl)-N'-cyclohexyl-N'-methylbenzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(2-chlorophenyl)-N-(2-pyridin-2-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(2-fluorophenyl)-N-morpholin-4-ylbenzo[b][1,4]benzothiazepine-3-carboxamide?

The canonical SMILES for N'-acetyl-6-(2-chlorophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;N'-acetyl-6-(3-fluoro-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(2-chlorophenyl)-N'-cyclohexyl-N'-methylbenzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(4-chlorophenyl)-N'-cyclohexyl-N'-methylbenzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(2-chlorophenyl)-N-(2-pyridin-2-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(2-fluorophenyl)-N-morpholin-4-ylbenzo[b][1,4]benzothiazepine-3-carboxamide is CC(=O)NNC(=O)c1ccc2c(c1)N=C(c1ccccc1Cl)c1ccccc1S2.CC(=O)NNC(=O)c1ccc2c(c1)N=C(c1ncccc1F)c1ccccc1S2.CN(NC(=O)c1ccc2c(c1)N=C(c1ccc(Cl)cc1)c1ccccc1S2)C1CCCCC1.CN(NC(=O)c1ccc2c(c1)N=C(c1ccccc1Cl)c1ccccc1S2)C1CCCCC1.O=C(NCCc1ccccn1)c1ccc2c(c1)N=C(c1ccccc1Cl)c1ccccc1S2.O=C(NN1CCOCC1)c1ccc2c(c1)N=C(c1ccccc1F)c1ccccc1S2.

What is the InChIKey of N'-acetyl-6-(2-chlorophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;N'-acetyl-6-(3-fluoro-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(2-chlorophenyl)-N'-cyclohexyl-N'-methylbenzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(4-chlorophenyl)-N'-cyclohexyl-N'-methylbenzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(2-chlorophenyl)-N-(2-pyridin-2-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(2-fluorophenyl)-N-morpholin-4-ylbenzo[b][1,4]benzothiazepine-3-carboxamide?

The InChIKey is BCOPPMWURGGINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H26ClN3OS.C27H20ClN3OS.C24H20FN3O2S.C22H16ClN3O2S.C21H15FN4O2S/c1-31(19-9-3-2-4-10-19)30-27(32)18-15-16-25-23(17-18)29-26(20-11-5-7-13-22(20)28)21-12-6-8-14-24(21)33-25;1-31(21-7-3-2-4-8-21)30-27(32)19-13-16-25-23(17-19)29-26(18-11-14-20(28)15-12-18)22-9-5-6-10-24(22)33-25;28-22-10-3-1-8-20(22)26-21-9-2-4-11-24(21)33-25-13-12-18(17-23(25)31-26)27(32)30-16-14-19-7-5-6-15-29-19;25-19-7-3-1-5-17(19)23-18-6-2-4-8-21(18)31-22-10-9-16(15-20(22)26-23)24(29)27-28-11-13-30-14-12-28;1-13(27)25-26-22(28)14-10-11-20-18(12-14)24-21(15-6-2-4-8-17(15)23)16-7-3-5-9-19(16)29-20;1-12(27)25-26-21(28)13-8-9-18-16(11-13)24-19(20-15(22)6-4-10-23-20)14-5-2-3-7-17(14)29-18/h5-8,11-17,19H,2-4,9-10H2,1H3,(H,30,32);5-6,9-17,21H,2-4,7-8H2,1H3,(H,30,32);1-13,15,17H,14,16H2,(H,30,32);1-10,15H,11-14H2,(H,27,29);2-12H,1H3,(H,25,27)(H,26,28);2-11H,1H3,(H,25,27)(H,26,28).

What are the key properties of N'-acetyl-6-(2-chlorophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;N'-acetyl-6-(3-fluoro-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(2-chlorophenyl)-N'-cyclohexyl-N'-methylbenzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(4-chlorophenyl)-N'-cyclohexyl-N'-methylbenzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(2-chlorophenyl)-N-(2-pyridin-2-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(2-fluorophenyl)-N-morpholin-4-ylbenzo[b][1,4]benzothiazepine-3-carboxamide?

N'-acetyl-6-(2-chlorophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;N'-acetyl-6-(3-fluoro-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(2-chlorophenyl)-N'-cyclohexyl-N'-methylbenzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(4-chlorophenyl)-N'-cyclohexyl-N'-methylbenzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(2-chlorophenyl)-N-(2-pyridin-2-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(2-fluorophenyl)-N-morpholin-4-ylbenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 2683.95 g/mol, XLogP of 32.93, 20 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for N'-acetyl-6-(2-chlorophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;N'-acetyl-6-(3-fluoro-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(2-chlorophenyl)-N'-cyclohexyl-N'-methylbenzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(4-chlorophenyl)-N'-cyclohexyl-N'-methylbenzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(2-chlorophenyl)-N-(2-pyridin-2-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(2-fluorophenyl)-N-morpholin-4-ylbenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 157306799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).