N-butyl-2-[[(4-chlorophenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-1,3-thiazole-4-carboxamide

C31H34ClN3OS — CID 3924207

About N-butyl-2-[[(4-chlorophenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-1,3-thiazole-4-carboxamide

N-butyl-2-[[(4-chlorophenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 3924207) has the molecular formula C31H34ClN3OS and a molecular weight of 532.15 g/mol. Its IUPAC name is N-butyl-2-[[(4-chlorophenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-butyl-2-[[(4-chlorophenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 3924207
• Molecular Formula: C31H34ClN3OS
• Molecular Weight: 532.15 g/mol
• Exact Mass: 531.21
• IUPAC Name: N-butyl-2-[[(4-chlorophenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-1,3-thiazole-4-carboxamide
• SMILES: CCCCNC(=O)c1csc(CN(CCC(c2ccccc2)c2ccccc2)Cc2ccc(Cl)cc2)n1
• InChI: InChI=1S/C31H34ClN3OS/c1-2-3-19-33-31(36)29-23-37-30(34-29)22-35(21-24-14-16-27(32)17-15-24)20-18-28(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-17,23,28H,2-3,18-22H2,1H3,(H,33,36)
• InChIKey: CNODUIFLGUGBIZ-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 45.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.15
LogP ≤ 5	7.55
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 N-butyl-2-[[(4-chlorophenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-butyl-2-[[(4-chlorophenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-1,3-thiazole-4-carboxamide (CID 3924207) is N-butyl-2-[[(4-chlorophenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-butyl-2-[[(4-chlorophenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-butyl-2-[[(4-chlorophenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-1,3-thiazole-4-carboxamide is CCCCNC(=O)c1csc(CN(CCC(c2ccccc2)c2ccccc2)Cc2ccc(Cl)cc2)n1.

What is the InChIKey of N-butyl-2-[[(4-chlorophenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-1,3-thiazole-4-carboxamide?

The InChIKey is CNODUIFLGUGBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN3OS/c1-2-3-19-33-31(36)29-23-37-30(34-29)22-35(21-24-14-16-27(32)17-15-24)20-18-28(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-17,23,28H,2-3,18-22H2,1H3,(H,33,36).

What are the key properties of N-butyl-2-[[(4-chlorophenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-1,3-thiazole-4-carboxamide?

N-butyl-2-[[(4-chlorophenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 532.15 g/mol, XLogP of 7.55, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-2-[[(4-chlorophenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3924207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).