N-[[2-[4-[4-[methyl(propan-2-yl)amino]butyl]phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

C32H34N4O4S2 — CID 140907450

About N-[[2-[4-[4-[methyl(propan-2-yl)amino]butyl]phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

N-[[2-[4-[4-[methyl(propan-2-yl)amino]butyl]phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 140907450) has the molecular formula C32H34N4O4S2 and a molecular weight of 602.78 g/mol. Its IUPAC name is N-[[2-[4-[4-[methyl(propan-2-yl)amino]butyl]phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[2-[4-[4-[methyl(propan-2-yl)amino]butyl]phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
• PubChem CID: 140907450
• Molecular Formula: C32H34N4O4S2
• Molecular Weight: 602.78 g/mol
• Exact Mass: 602.20
• IUPAC Name: N-[[2-[4-[4-[methyl(propan-2-yl)amino]butyl]phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
• SMILES: CC(C)N(C)CCCCc1ccc(-c2ncc(CNC(=O)c3ccc4c(c3)NC(=O)c3ccccc3S4(=O)=O)s2)cc1
• InChI: InChI=1S/C32H34N4O4S2/c1-21(2)36(3)17-7-6-8-22-11-13-23(14-12-22)32-34-20-25(41-32)19-33-30(37)24-15-16-29-27(18-24)35-31(38)26-9-4-5-10-28(26)42(29,39)40/h4-5,9-16,18,20-21H,6-8,17,19H2,1-3H3,(H,33,37)(H,35,38)
• InChIKey: ZRZWGWHYXIFILC-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 108.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.78
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[2-[4-[4-[methyl(propan-2-yl)amino]butyl]phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?

The IUPAC name of N-[[2-[4-[4-[methyl(propan-2-yl)amino]butyl]phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (CID 140907450) is N-[[2-[4-[4-[methyl(propan-2-yl)amino]butyl]phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

What is the SMILES notation for N-[[2-[4-[4-[methyl(propan-2-yl)amino]butyl]phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?

The canonical SMILES for N-[[2-[4-[4-[methyl(propan-2-yl)amino]butyl]phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is CC(C)N(C)CCCCc1ccc(-c2ncc(CNC(=O)c3ccc4c(c3)NC(=O)c3ccccc3S4(=O)=O)s2)cc1.

What is the InChIKey of N-[[2-[4-[4-[methyl(propan-2-yl)amino]butyl]phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?

The InChIKey is ZRZWGWHYXIFILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O4S2/c1-21(2)36(3)17-7-6-8-22-11-13-23(14-12-22)32-34-20-25(41-32)19-33-30(37)24-15-16-29-27(18-24)35-31(38)26-9-4-5-10-28(26)42(29,39)40/h4-5,9-16,18,20-21H,6-8,17,19H2,1-3H3,(H,33,37)(H,35,38).

What are the key properties of N-[[2-[4-[4-[methyl(propan-2-yl)amino]butyl]phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?

N-[[2-[4-[4-[methyl(propan-2-yl)amino]butyl]phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 602.78 g/mol, XLogP of 5.80, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[4-[4-[methyl(propan-2-yl)amino]butyl]phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 140907450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).