5-[(3-chlorophenyl)methyl]-N-[3-(3-methylpiperidin-1-yl)propyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide

C30H32ClN3O3S — CID 46374018

About 5-[(3-chlorophenyl)methyl]-N-[3-(3-methylpiperidin-1-yl)propyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide

5-[(3-chlorophenyl)methyl]-N-[3-(3-methylpiperidin-1-yl)propyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 46374018) has the molecular formula C30H32ClN3O3S and a molecular weight of 550.12 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methyl]-N-[3-(3-methylpiperidin-1-yl)propyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(3-chlorophenyl)methyl]-N-[3-(3-methylpiperidin-1-yl)propyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
• PubChem CID: 46374018
• Molecular Formula: C30H32ClN3O3S
• Molecular Weight: 550.12 g/mol
• Exact Mass: 549.19
• IUPAC Name: 5-[(3-chlorophenyl)methyl]-N-[3-(3-methylpiperidin-1-yl)propyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
• SMILES: CC1CCCN(CCCNC(=O)c2ccc3c(c2)N(Cc2cccc(Cl)c2)C(=O)c2ccccc2S3=O)C1
• InChI: InChI=1S/C30H32ClN3O3S/c1-21-7-5-15-33(19-21)16-6-14-32-29(35)23-12-13-28-26(18-23)34(20-22-8-4-9-24(31)17-22)30(36)25-10-2-3-11-27(25)38(28)37/h2-4,8-13,17-18,21H,5-7,14-16,19-20H2,1H3,(H,32,35)
• InChIKey: WBNPBXSTUXIXRN-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.12
LogP ≤ 5	5.52
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-[(3-chlorophenyl)methyl]-N-[3-(3-methylpiperidin-1-yl)propyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?

The IUPAC name of 5-[(3-chlorophenyl)methyl]-N-[3-(3-methylpiperidin-1-yl)propyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 46374018) is 5-[(3-chlorophenyl)methyl]-N-[3-(3-methylpiperidin-1-yl)propyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

What is the SMILES notation for 5-[(3-chlorophenyl)methyl]-N-[3-(3-methylpiperidin-1-yl)propyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?

The canonical SMILES for 5-[(3-chlorophenyl)methyl]-N-[3-(3-methylpiperidin-1-yl)propyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is CC1CCCN(CCCNC(=O)c2ccc3c(c2)N(Cc2cccc(Cl)c2)C(=O)c2ccccc2S3=O)C1.

What is the InChIKey of 5-[(3-chlorophenyl)methyl]-N-[3-(3-methylpiperidin-1-yl)propyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?

The InChIKey is WBNPBXSTUXIXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN3O3S/c1-21-7-5-15-33(19-21)16-6-14-32-29(35)23-12-13-28-26(18-23)34(20-22-8-4-9-24(31)17-22)30(36)25-10-2-3-11-27(25)38(28)37/h2-4,8-13,17-18,21H,5-7,14-16,19-20H2,1H3,(H,32,35).

What are the key properties of 5-[(3-chlorophenyl)methyl]-N-[3-(3-methylpiperidin-1-yl)propyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?

5-[(3-chlorophenyl)methyl]-N-[3-(3-methylpiperidin-1-yl)propyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 550.12 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-chlorophenyl)methyl]-N-[3-(3-methylpiperidin-1-yl)propyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 46374018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).