5-[(3-chlorophenyl)methylamino]-6,11,11-trioxo-N-(3-pyrrolidin-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide

C28H29ClN4O4S — CID 24949485

About 5-[(3-chlorophenyl)methylamino]-6,11,11-trioxo-N-(3-pyrrolidin-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide

5-[(3-chlorophenyl)methylamino]-6,11,11-trioxo-N-(3-pyrrolidin-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 24949485) has the molecular formula C28H29ClN4O4S and a molecular weight of 553.08 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methylamino]-6,11,11-trioxo-N-(3-pyrrolidin-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(3-chlorophenyl)methylamino]-6,11,11-trioxo-N-(3-pyrrolidin-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
• PubChem CID: 24949485
• Molecular Formula: C28H29ClN4O4S
• Molecular Weight: 553.08 g/mol
• Exact Mass: 552.16
• IUPAC Name: 5-[(3-chlorophenyl)methylamino]-6,11,11-trioxo-N-(3-pyrrolidin-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
• SMILES: O=C(NCCCN1CCCC1)c1ccc2c(c1)N(NCc1cccc(Cl)c1)C(=O)c1ccccc1S2(=O)=O
• InChI: InChI=1S/C28H29ClN4O4S/c29-22-8-5-7-20(17-22)19-31-33-24-18-21(27(34)30-13-6-16-32-14-3-4-15-32)11-12-26(24)38(36,37)25-10-2-1-9-23(25)28(33)35/h1-2,5,7-12,17-18,31H,3-4,6,13-16,19H2,(H,30,34)
• InChIKey: OUTAGAYDAXLWKP-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.08
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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)methylamino]-6,11,11-trioxo-N-(3-pyrrolidin-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide?

The IUPAC name of 5-[(3-chlorophenyl)methylamino]-6,11,11-trioxo-N-(3-pyrrolidin-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide (CID 24949485) is 5-[(3-chlorophenyl)methylamino]-6,11,11-trioxo-N-(3-pyrrolidin-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide.

What is the SMILES notation for 5-[(3-chlorophenyl)methylamino]-6,11,11-trioxo-N-(3-pyrrolidin-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide?

The canonical SMILES for 5-[(3-chlorophenyl)methylamino]-6,11,11-trioxo-N-(3-pyrrolidin-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide is O=C(NCCCN1CCCC1)c1ccc2c(c1)N(NCc1cccc(Cl)c1)C(=O)c1ccccc1S2(=O)=O.

What is the InChIKey of 5-[(3-chlorophenyl)methylamino]-6,11,11-trioxo-N-(3-pyrrolidin-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide?

The InChIKey is OUTAGAYDAXLWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O4S/c29-22-8-5-7-20(17-22)19-31-33-24-18-21(27(34)30-13-6-16-32-14-3-4-15-32)11-12-26(24)38(36,37)25-10-2-1-9-23(25)28(33)35/h1-2,5,7-12,17-18,31H,3-4,6,13-16,19H2,(H,30,34).

What are the key properties of 5-[(3-chlorophenyl)methylamino]-6,11,11-trioxo-N-(3-pyrrolidin-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide?

5-[(3-chlorophenyl)methylamino]-6,11,11-trioxo-N-(3-pyrrolidin-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 553.08 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-chlorophenyl)methylamino]-6,11,11-trioxo-N-(3-pyrrolidin-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 24949485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).