5-[(2-chlorophenyl)methyl]-6-oxo-N-(3-propan-2-yloxypropyl)benzo[b][1,4]benzothiazepine-3-carboxamide

C27H27ClN2O3S — CID 5204289

About 5-[(2-chlorophenyl)methyl]-6-oxo-N-(3-propan-2-yloxypropyl)benzo[b][1,4]benzothiazepine-3-carboxamide

5-[(2-chlorophenyl)methyl]-6-oxo-N-(3-propan-2-yloxypropyl)benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 5204289) has the molecular formula C27H27ClN2O3S and a molecular weight of 495.04 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)methyl]-6-oxo-N-(3-propan-2-yloxypropyl)benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(2-chlorophenyl)methyl]-6-oxo-N-(3-propan-2-yloxypropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
• PubChem CID: 5204289
• Molecular Formula: C27H27ClN2O3S
• Molecular Weight: 495.04 g/mol
• Exact Mass: 494.14
• IUPAC Name: 5-[(2-chlorophenyl)methyl]-6-oxo-N-(3-propan-2-yloxypropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
• SMILES: CC(C)OCCCNC(=O)c1ccc2c(c1)N(Cc1ccccc1Cl)C(=O)c1ccccc1S2
• InChI: InChI=1S/C27H27ClN2O3S/c1-18(2)33-15-7-14-29-26(31)19-12-13-25-23(16-19)30(17-20-8-3-5-10-22(20)28)27(32)21-9-4-6-11-24(21)34-25/h3-6,8-13,16,18H,7,14-15,17H2,1-2H3,(H,29,31)
• InChIKey: RXRZVHUDFPJBCM-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.04
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenyl)methyl]-6-oxo-N-(3-propan-2-yloxypropyl)benzo[b][1,4]benzothiazepine-3-carboxamide?

The IUPAC name of 5-[(2-chlorophenyl)methyl]-6-oxo-N-(3-propan-2-yloxypropyl)benzo[b][1,4]benzothiazepine-3-carboxamide (CID 5204289) is 5-[(2-chlorophenyl)methyl]-6-oxo-N-(3-propan-2-yloxypropyl)benzo[b][1,4]benzothiazepine-3-carboxamide.

What is the SMILES notation for 5-[(2-chlorophenyl)methyl]-6-oxo-N-(3-propan-2-yloxypropyl)benzo[b][1,4]benzothiazepine-3-carboxamide?

The canonical SMILES for 5-[(2-chlorophenyl)methyl]-6-oxo-N-(3-propan-2-yloxypropyl)benzo[b][1,4]benzothiazepine-3-carboxamide is CC(C)OCCCNC(=O)c1ccc2c(c1)N(Cc1ccccc1Cl)C(=O)c1ccccc1S2.

What is the InChIKey of 5-[(2-chlorophenyl)methyl]-6-oxo-N-(3-propan-2-yloxypropyl)benzo[b][1,4]benzothiazepine-3-carboxamide?

The InChIKey is RXRZVHUDFPJBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O3S/c1-18(2)33-15-7-14-29-26(31)19-12-13-25-23(16-19)30(17-20-8-3-5-10-22(20)28)27(32)21-9-4-6-11-24(21)34-25/h3-6,8-13,16,18H,7,14-15,17H2,1-2H3,(H,29,31).

What are the key properties of 5-[(2-chlorophenyl)methyl]-6-oxo-N-(3-propan-2-yloxypropyl)benzo[b][1,4]benzothiazepine-3-carboxamide?

5-[(2-chlorophenyl)methyl]-6-oxo-N-(3-propan-2-yloxypropyl)benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 495.04 g/mol, XLogP of 6.20, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-chlorophenyl)methyl]-6-oxo-N-(3-propan-2-yloxypropyl)benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 5204289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).