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

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

5-[(4-chlorophenyl)methylamino]-N-[3-(3-methylpiperidin-1-yl)propyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 24950951) has the molecular formula C30H33ClN4O4S and a molecular weight of 581.14 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methylamino]-N-[3-(3-methylpiperidin-1-yl)propyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name	5-[(4-chlorophenyl)methylamino]-N-[3-(3-methylpiperidin-1-yl)propyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID	24950951
Molecular Formula	C30H33ClN4O4S
Molecular Weight	581.14 g/mol
Exact Mass	580.19
IUPAC Name	5-[(4-chlorophenyl)methylamino]-N-[3-(3-methylpiperidin-1-yl)propyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILES	CC1CCCN(CCCNC(=O)c2ccc3c(c2)N(NCc2ccc(Cl)cc2)C(=O)c2ccccc2S3(=O)=O)C1
InChI	InChI=1S/C30H33ClN4O4S/c1-21-6-4-16-34(20-21)17-5-15-32-29(36)23-11-14-28-26(18-23)35(33-19-22-9-12-24(31)13-10-22)30(37)25-7-2-3-8-27(25)40(28,38)39/h2-3,7-14,18,21,33H,4-6,15-17,19-20H2,1H3,(H,32,36)
InChIKey	HCYUHYABLYNYCG-UHFFFAOYSA-N
XLogP	4.69
TPSA	98.82 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.14
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methylamino]-N-[3-(3-methylpiperidin-1-yl)propyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide?

The IUPAC name of 5-[(4-chlorophenyl)methylamino]-N-[3-(3-methylpiperidin-1-yl)propyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 24950951) is 5-[(4-chlorophenyl)methylamino]-N-[3-(3-methylpiperidin-1-yl)propyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

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

The canonical SMILES for 5-[(4-chlorophenyl)methylamino]-N-[3-(3-methylpiperidin-1-yl)propyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide is CC1CCCN(CCCNC(=O)c2ccc3c(c2)N(NCc2ccc(Cl)cc2)C(=O)c2ccccc2S3(=O)=O)C1.

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

The InChIKey is HCYUHYABLYNYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN4O4S/c1-21-6-4-16-34(20-21)17-5-15-32-29(36)23-11-14-28-26(18-23)35(33-19-22-9-12-24(31)13-10-22)30(37)25-7-2-3-8-27(25)40(28,38)39/h2-3,7-14,18,21,33H,4-6,15-17,19-20H2,1H3,(H,32,36).

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

5-[(4-chlorophenyl)methylamino]-N-[3-(3-methylpiperidin-1-yl)propyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 581.14 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-chlorophenyl)methylamino]-N-[3-(3-methylpiperidin-1-yl)propyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 24950951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).