5-[(4-methylphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide

C29H31N3O3S — CID 4062524

About 5-[(4-methylphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide

5-[(4-methylphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 4062524) has the molecular formula C29H31N3O3S and a molecular weight of 501.65 g/mol. Its IUPAC name is 5-[(4-methylphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(4-methylphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
• PubChem CID: 4062524
• Molecular Formula: C29H31N3O3S
• Molecular Weight: 501.65 g/mol
• Exact Mass: 501.21
• IUPAC Name: 5-[(4-methylphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
• SMILES: Cc1ccc(CN2C(=O)c3ccccc3Sc3ccc(C(=O)NCCCN4CCOCC4)cc32)cc1
• InChI: InChI=1S/C29H31N3O3S/c1-21-7-9-22(10-8-21)20-32-25-19-23(28(33)30-13-4-14-31-15-17-35-18-16-31)11-12-27(25)36-26-6-3-2-5-24(26)29(32)34/h2-3,5-12,19H,4,13-18,20H2,1H3,(H,30,33)
• InChIKey: GHBHVZIGLDGIRQ-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.65
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?

The IUPAC name of 5-[(4-methylphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 4062524) is 5-[(4-methylphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide.

What is the SMILES notation for 5-[(4-methylphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?

The canonical SMILES for 5-[(4-methylphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide is Cc1ccc(CN2C(=O)c3ccccc3Sc3ccc(C(=O)NCCCN4CCOCC4)cc32)cc1.

What is the InChIKey of 5-[(4-methylphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?

The InChIKey is GHBHVZIGLDGIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3S/c1-21-7-9-22(10-8-21)20-32-25-19-23(28(33)30-13-4-14-31-15-17-35-18-16-31)11-12-27(25)36-26-6-3-2-5-24(26)29(32)34/h2-3,5-12,19H,4,13-18,20H2,1H3,(H,30,33).

What are the key properties of 5-[(4-methylphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?

5-[(4-methylphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 501.65 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-methylphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 4062524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).