N-butyl-9-chloro-6-(2,4-dichlorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-butyl-6-(2,4-dichlorophenyl)-9-fluorobenzo[b][1,4]benzothiazepine-3-carboxamide;9-chloro-6-(2,4-dichlorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;9-chloro-6-(2,4-dichlorophenyl)-N-pyrrolidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;6-(2,4-dichlorophenyl)-9-fluoro-N-pyrrolidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide

C121H94Cl13F2N13O5S5 — CID 159253335

About N-butyl-9-chloro-6-(2,4-dichlorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-butyl-6-(2,4-dichlorophenyl)-9-fluorobenzo[b][1,4]benzothiazepine-3-carboxamide;9-chloro-6-(2,4-dichlorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;9-chloro-6-(2,4-dichlorophenyl)-N-pyrrolidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;6-(2,4-dichlorophenyl)-9-fluoro-N-pyrrolidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide

N-butyl-9-chloro-6-(2,4-dichlorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-butyl-6-(2,4-dichlorophenyl)-9-fluorobenzo[b][1,4]benzothiazepine-3-carboxamide;9-chloro-6-(2,4-dichlorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;9-chloro-6-(2,4-dichlorophenyl)-N-pyrrolidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;6-(2,4-dichlorophenyl)-9-fluoro-N-pyrrolidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 159253335) has the molecular formula C121H94Cl13F2N13O5S5 and a molecular weight of 2469.39 g/mol. Its IUPAC name is N-butyl-9-chloro-6-(2,4-dichlorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-butyl-6-(2,4-dichlorophenyl)-9-fluorobenzo[b][1,4]benzothiazepine-3-carboxamide;9-chloro-6-(2,4-dichlorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;9-chloro-6-(2,4-dichlorophenyl)-N-pyrrolidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;6-(2,4-dichlorophenyl)-9-fluoro-N-pyrrolidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

• Compound Name: N-butyl-9-chloro-6-(2,4-dichlorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-butyl-6-(2,4-dichlorophenyl)-9-fluorobenzo[b][1,4]benzothiazepine-3-carboxamide;9-chloro-6-(2,4-dichlorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;9-chloro-6-(2,4-dichlorophenyl)-N-pyrrolidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;6-(2,4-dichlorophenyl)-9-fluoro-N-pyrrolidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
• PubChem CID: 159253335
• Molecular Formula: C121H94Cl13F2N13O5S5
• Molecular Weight: 2469.39 g/mol
• Exact Mass: 2461.20
• IUPAC Name: N-butyl-9-chloro-6-(2,4-dichlorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-butyl-6-(2,4-dichlorophenyl)-9-fluorobenzo[b][1,4]benzothiazepine-3-carboxamide;9-chloro-6-(2,4-dichlorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;9-chloro-6-(2,4-dichlorophenyl)-N-pyrrolidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;6-(2,4-dichlorophenyl)-9-fluoro-N-pyrrolidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
• SMILES: CCCCNC(=O)c1ccc2c(c1)N=C(c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1S2.CCCCNC(=O)c1ccc2c(c1)N=C(c1ccc(Cl)cc1Cl)c1ccc(F)cc1S2.O=C(NN1CCCC1)c1ccc2c(c1)N=C(c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1S2.O=C(NN1CCCC1)c1ccc2c(c1)N=C(c1ccc(Cl)cc1Cl)c1ccc(F)cc1S2.O=C(NN1CCCCC1)c1ccc2c(c1)N=C(c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1S2
• InChI: InChI=1S/C25H20Cl3N3OS.C24H18Cl3N3OS.C24H19Cl3N2OS.C24H18Cl2FN3OS.C24H19Cl2FN2OS/c26-16-5-7-18(20(28)13-16)24-19-8-6-17(27)14-23(19)33-22-9-4-15(12-21(22)29-24)25(32)30-31-10-2-1-3-11-31;25-15-4-6-17(19(27)12-15)23-18-7-5-16(26)13-22(18)32-21-8-3-14(11-20(21)28-23)24(31)29-30-9-1-2-10-30;1-2-3-10-28-24(30)14-4-9-21-20(11-14)29-23(17-7-5-15(25)12-19(17)27)18-8-6-16(26)13-22(18)31-21;25-15-4-6-17(19(26)12-15)23-18-7-5-16(27)13-22(18)32-21-8-3-14(11-20(21)28-23)24(31)29-30-9-1-2-10-30;1-2-3-10-28-24(30)14-4-9-21-20(11-14)29-23(17-7-5-15(25)12-19(17)26)18-8-6-16(27)13-22(18)31-21/h4-9,12-14H,1-3,10-11H2,(H,30,32);3-8,11-13H,1-2,9-10H2,(H,29,31);4-9,11-13H,2-3,10H2,1H3,(H,28,30);3-8,11-13H,1-2,9-10H2,(H,29,31);4-9,11-13H,2-3,10H2,1H3,(H,28,30)
• InChIKey: KVOPHVFNTTXRHB-UHFFFAOYSA-N
• XLogP: 36.05
• TPSA: 217.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2469.39
LogP ≤ 5	36.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-butyl-9-chloro-6-(2,4-dichlorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-butyl-6-(2,4-dichlorophenyl)-9-fluorobenzo[b][1,4]benzothiazepine-3-carboxamide;9-chloro-6-(2,4-dichlorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;9-chloro-6-(2,4-dichlorophenyl)-N-pyrrolidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;6-(2,4-dichlorophenyl)-9-fluoro-N-pyrrolidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide?

The IUPAC name of N-butyl-9-chloro-6-(2,4-dichlorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-butyl-6-(2,4-dichlorophenyl)-9-fluorobenzo[b][1,4]benzothiazepine-3-carboxamide;9-chloro-6-(2,4-dichlorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;9-chloro-6-(2,4-dichlorophenyl)-N-pyrrolidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;6-(2,4-dichlorophenyl)-9-fluoro-N-pyrrolidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide (CID 159253335) is N-butyl-9-chloro-6-(2,4-dichlorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-butyl-6-(2,4-dichlorophenyl)-9-fluorobenzo[b][1,4]benzothiazepine-3-carboxamide;9-chloro-6-(2,4-dichlorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;9-chloro-6-(2,4-dichlorophenyl)-N-pyrrolidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;6-(2,4-dichlorophenyl)-9-fluoro-N-pyrrolidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide.

What is the SMILES notation for N-butyl-9-chloro-6-(2,4-dichlorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-butyl-6-(2,4-dichlorophenyl)-9-fluorobenzo[b][1,4]benzothiazepine-3-carboxamide;9-chloro-6-(2,4-dichlorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;9-chloro-6-(2,4-dichlorophenyl)-N-pyrrolidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;6-(2,4-dichlorophenyl)-9-fluoro-N-pyrrolidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide?

The canonical SMILES for N-butyl-9-chloro-6-(2,4-dichlorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-butyl-6-(2,4-dichlorophenyl)-9-fluorobenzo[b][1,4]benzothiazepine-3-carboxamide;9-chloro-6-(2,4-dichlorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;9-chloro-6-(2,4-dichlorophenyl)-N-pyrrolidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;6-(2,4-dichlorophenyl)-9-fluoro-N-pyrrolidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide is CCCCNC(=O)c1ccc2c(c1)N=C(c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1S2.CCCCNC(=O)c1ccc2c(c1)N=C(c1ccc(Cl)cc1Cl)c1ccc(F)cc1S2.O=C(NN1CCCC1)c1ccc2c(c1)N=C(c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1S2.O=C(NN1CCCC1)c1ccc2c(c1)N=C(c1ccc(Cl)cc1Cl)c1ccc(F)cc1S2.O=C(NN1CCCCC1)c1ccc2c(c1)N=C(c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1S2.

What is the InChIKey of N-butyl-9-chloro-6-(2,4-dichlorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-butyl-6-(2,4-dichlorophenyl)-9-fluorobenzo[b][1,4]benzothiazepine-3-carboxamide;9-chloro-6-(2,4-dichlorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;9-chloro-6-(2,4-dichlorophenyl)-N-pyrrolidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;6-(2,4-dichlorophenyl)-9-fluoro-N-pyrrolidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide?

The InChIKey is KVOPHVFNTTXRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl3N3OS.C24H18Cl3N3OS.C24H19Cl3N2OS.C24H18Cl2FN3OS.C24H19Cl2FN2OS/c26-16-5-7-18(20(28)13-16)24-19-8-6-17(27)14-23(19)33-22-9-4-15(12-21(22)29-24)25(32)30-31-10-2-1-3-11-31;25-15-4-6-17(19(27)12-15)23-18-7-5-16(26)13-22(18)32-21-8-3-14(11-20(21)28-23)24(31)29-30-9-1-2-10-30;1-2-3-10-28-24(30)14-4-9-21-20(11-14)29-23(17-7-5-15(25)12-19(17)27)18-8-6-16(26)13-22(18)31-21;25-15-4-6-17(19(26)12-15)23-18-7-5-16(27)13-22(18)32-21-8-3-14(11-20(21)28-23)24(31)29-30-9-1-2-10-30;1-2-3-10-28-24(30)14-4-9-21-20(11-14)29-23(17-7-5-15(25)12-19(17)26)18-8-6-16(27)13-22(18)31-21/h4-9,12-14H,1-3,10-11H2,(H,30,32);3-8,11-13H,1-2,9-10H2,(H,29,31);4-9,11-13H,2-3,10H2,1H3,(H,28,30);3-8,11-13H,1-2,9-10H2,(H,29,31);4-9,11-13H,2-3,10H2,1H3,(H,28,30).

What are the key properties of N-butyl-9-chloro-6-(2,4-dichlorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-butyl-6-(2,4-dichlorophenyl)-9-fluorobenzo[b][1,4]benzothiazepine-3-carboxamide;9-chloro-6-(2,4-dichlorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;9-chloro-6-(2,4-dichlorophenyl)-N-pyrrolidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;6-(2,4-dichlorophenyl)-9-fluoro-N-pyrrolidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide?

N-butyl-9-chloro-6-(2,4-dichlorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-butyl-6-(2,4-dichlorophenyl)-9-fluorobenzo[b][1,4]benzothiazepine-3-carboxamide;9-chloro-6-(2,4-dichlorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;9-chloro-6-(2,4-dichlorophenyl)-N-pyrrolidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;6-(2,4-dichlorophenyl)-9-fluoro-N-pyrrolidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 2469.39 g/mol, XLogP of 36.05, 19 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-9-chloro-6-(2,4-dichlorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-butyl-6-(2,4-dichlorophenyl)-9-fluorobenzo[b][1,4]benzothiazepine-3-carboxamide;9-chloro-6-(2,4-dichlorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;9-chloro-6-(2,4-dichlorophenyl)-N-pyrrolidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;6-(2,4-dichlorophenyl)-9-fluoro-N-pyrrolidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 159253335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).