N'-benzoyl-6-(4-cyanophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;N'-benzyl-6-(4-cyanophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(4-cyanophenyl)-N-(2-ethoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-cyanophenyl)-N'-(2-phenylacetyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(4-cyanophenyl)-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-cyanophenyl)-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide

C164H115N23O9S6 — CID 160654439

About N'-benzoyl-6-(4-cyanophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;N'-benzyl-6-(4-cyanophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(4-cyanophenyl)-N-(2-ethoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-cyanophenyl)-N'-(2-phenylacetyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(4-cyanophenyl)-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-cyanophenyl)-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide

N'-benzoyl-6-(4-cyanophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;N'-benzyl-6-(4-cyanophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(4-cyanophenyl)-N-(2-ethoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-cyanophenyl)-N'-(2-phenylacetyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(4-cyanophenyl)-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-cyanophenyl)-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 160654439) has the molecular formula C164H115N23O9S6 and a molecular weight of 2744.28 g/mol. Its IUPAC name is N'-benzoyl-6-(4-cyanophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;N'-benzyl-6-(4-cyanophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(4-cyanophenyl)-N-(2-ethoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-cyanophenyl)-N'-(2-phenylacetyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(4-cyanophenyl)-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-cyanophenyl)-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

• Compound Name: N'-benzoyl-6-(4-cyanophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;N'-benzyl-6-(4-cyanophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(4-cyanophenyl)-N-(2-ethoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-cyanophenyl)-N'-(2-phenylacetyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(4-cyanophenyl)-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-cyanophenyl)-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
• PubChem CID: 160654439
• Molecular Formula: C164H115N23O9S6
• Molecular Weight: 2744.28 g/mol
• Exact Mass: 2741.76
• IUPAC Name: N'-benzoyl-6-(4-cyanophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;N'-benzyl-6-(4-cyanophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(4-cyanophenyl)-N-(2-ethoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-cyanophenyl)-N'-(2-phenylacetyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(4-cyanophenyl)-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-cyanophenyl)-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
• SMILES: CCOCCNC(=O)c1ccc2c(c1)N=C(c1ccc(C#N)cc1)c1ccccc1S2.N#Cc1ccc(C2=Nc3cc(C(=O)NCc4ccccn4)ccc3Sc3ccccc32)cc1.N#Cc1ccc(C2=Nc3cc(C(=O)NCc4ccncc4)ccc3Sc3ccccc32)cc1.N#Cc1ccc(C2=Nc3cc(C(=O)NNC(=O)Cc4ccccc4)ccc3Sc3ccccc32)cc1.N#Cc1ccc(C2=Nc3cc(C(=O)NNC(=O)c4ccccc4)ccc3Sc3ccccc32)cc1.N#Cc1ccc(C2=Nc3cc(C(=O)NNCc4ccccc4)ccc3Sc3ccccc32)cc1
• InChI: InChI=1S/C29H20N4O2S.C28H18N4O2S.C28H20N4OS.2C27H18N4OS.C25H21N3O2S/c30-18-20-10-12-21(13-11-20)28-23-8-4-5-9-25(23)36-26-15-14-22(17-24(26)31-28)29(35)33-32-27(34)16-19-6-2-1-3-7-19;29-17-18-10-12-19(13-11-18)26-22-8-4-5-9-24(22)35-25-15-14-21(16-23(25)30-26)28(34)32-31-27(33)20-6-2-1-3-7-20;29-17-19-10-12-21(13-11-19)27-23-8-4-5-9-25(23)34-26-15-14-22(16-24(26)31-27)28(33)32-30-18-20-6-2-1-3-7-20;28-16-18-8-10-19(11-9-18)26-22-6-1-2-7-24(22)33-25-13-12-20(15-23(25)31-26)27(32)30-17-21-5-3-4-14-29-21;28-16-18-5-7-20(8-6-18)26-22-3-1-2-4-24(22)33-25-10-9-21(15-23(25)31-26)27(32)30-17-19-11-13-29-14-12-19;1-2-30-14-13-27-25(29)19-11-12-23-21(15-19)28-24(18-9-7-17(16-26)8-10-18)20-5-3-4-6-22(20)31-23/h1-15,17H,16H2,(H,32,34)(H,33,35);1-16H,(H,31,33)(H,32,34);1-16,30H,18H2,(H,32,33);2*1-15H,17H2,(H,30,32);3-12,15H,2,13-14H2,1H3,(H,27,29)
• InChIKey: RKVYOCIQKPBGHP-UHFFFAOYSA-N
• XLogP: 32.08
• TPSA: 496.74 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 30
• Rotatable Bonds: 26
• Heavy Atoms: 202
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2744.28
LogP ≤ 5	32.08
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	30

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-cyanophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;N'-benzyl-6-(4-cyanophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(4-cyanophenyl)-N-(2-ethoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-cyanophenyl)-N'-(2-phenylacetyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(4-cyanophenyl)-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-cyanophenyl)-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?

The IUPAC name of N'-benzoyl-6-(4-cyanophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;N'-benzyl-6-(4-cyanophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(4-cyanophenyl)-N-(2-ethoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-cyanophenyl)-N'-(2-phenylacetyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(4-cyanophenyl)-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-cyanophenyl)-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide (CID 160654439) is N'-benzoyl-6-(4-cyanophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;N'-benzyl-6-(4-cyanophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(4-cyanophenyl)-N-(2-ethoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-cyanophenyl)-N'-(2-phenylacetyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(4-cyanophenyl)-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-cyanophenyl)-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide.

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

The canonical SMILES for N'-benzoyl-6-(4-cyanophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;N'-benzyl-6-(4-cyanophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(4-cyanophenyl)-N-(2-ethoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-cyanophenyl)-N'-(2-phenylacetyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(4-cyanophenyl)-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-cyanophenyl)-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide is CCOCCNC(=O)c1ccc2c(c1)N=C(c1ccc(C#N)cc1)c1ccccc1S2.N#Cc1ccc(C2=Nc3cc(C(=O)NCc4ccccn4)ccc3Sc3ccccc32)cc1.N#Cc1ccc(C2=Nc3cc(C(=O)NCc4ccncc4)ccc3Sc3ccccc32)cc1.N#Cc1ccc(C2=Nc3cc(C(=O)NNC(=O)Cc4ccccc4)ccc3Sc3ccccc32)cc1.N#Cc1ccc(C2=Nc3cc(C(=O)NNC(=O)c4ccccc4)ccc3Sc3ccccc32)cc1.N#Cc1ccc(C2=Nc3cc(C(=O)NNCc4ccccc4)ccc3Sc3ccccc32)cc1.

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

The InChIKey is RKVYOCIQKPBGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20N4O2S.C28H18N4O2S.C28H20N4OS.2C27H18N4OS.C25H21N3O2S/c30-18-20-10-12-21(13-11-20)28-23-8-4-5-9-25(23)36-26-15-14-22(17-24(26)31-28)29(35)33-32-27(34)16-19-6-2-1-3-7-19;29-17-18-10-12-19(13-11-18)26-22-8-4-5-9-24(22)35-25-15-14-21(16-23(25)30-26)28(34)32-31-27(33)20-6-2-1-3-7-20;29-17-19-10-12-21(13-11-19)27-23-8-4-5-9-25(23)34-26-15-14-22(16-24(26)31-27)28(33)32-30-18-20-6-2-1-3-7-20;28-16-18-8-10-19(11-9-18)26-22-6-1-2-7-24(22)33-25-13-12-20(15-23(25)31-26)27(32)30-17-21-5-3-4-14-29-21;28-16-18-5-7-20(8-6-18)26-22-3-1-2-4-24(22)33-25-10-9-21(15-23(25)31-26)27(32)30-17-19-11-13-29-14-12-19;1-2-30-14-13-27-25(29)19-11-12-23-21(15-19)28-24(18-9-7-17(16-26)8-10-18)20-5-3-4-6-22(20)31-23/h1-15,17H,16H2,(H,32,34)(H,33,35);1-16H,(H,31,33)(H,32,34);1-16,30H,18H2,(H,32,33);2*1-15H,17H2,(H,30,32);3-12,15H,2,13-14H2,1H3,(H,27,29).

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

N'-benzoyl-6-(4-cyanophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;N'-benzyl-6-(4-cyanophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(4-cyanophenyl)-N-(2-ethoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-cyanophenyl)-N'-(2-phenylacetyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(4-cyanophenyl)-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-cyanophenyl)-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 2744.28 g/mol, XLogP of 32.08, 26 rotatable bonds, 9 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for N'-benzoyl-6-(4-cyanophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;N'-benzyl-6-(4-cyanophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(4-cyanophenyl)-N-(2-ethoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-cyanophenyl)-N'-(2-phenylacetyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(4-cyanophenyl)-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-cyanophenyl)-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 160654439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).