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

C32H36ClN3OS — CID 42780781

IUPAC2-[[(4-chlorophenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide
SMILESCCCCCNC(=O)c1csc(CN(CCC(c2ccccc2)c2ccccc2)Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C32H36ClN3OS/c1-2-3-10-20-34-32(37)30-24-38-31(35-30)23-36(22-25-15-17-28(33)18-16-25)21-19-29(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-18,24,29H,2-3,10,19-23H2,1H3,(H,34,37)
InChIKeyKRUDDPWTACYZBU-UHFFFAOYSA-N
MW546.18 g/mol
LogP7.94
Rot. Bonds14

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

2-[[(4-chlorophenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide (PubChem CID 42780781) has the molecular formula C32H36ClN3OS and a molecular weight of 546.18 g/mol. Its IUPAC name is 2-[[(4-chlorophenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(4-chlorophenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide
PubChem CID42780781
Molecular FormulaC32H36ClN3OS
Molecular Weight546.18 g/mol
Exact Mass545.23
IUPAC Name2-[[(4-chlorophenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide
SMILESCCCCCNC(=O)c1csc(CN(CCC(c2ccccc2)c2ccccc2)Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C32H36ClN3OS/c1-2-3-10-20-34-32(37)30-24-38-31(35-30)23-36(22-25-15-17-28(33)18-16-25)21-19-29(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-18,24,29H,2-3,10,19-23H2,1H3,(H,34,37)
InChIKeyKRUDDPWTACYZBU-UHFFFAOYSA-N
XLogP7.94
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.18
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-[[(4-chlorophenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-1,3-thiazole-4-carboxamide
CID 3924207
2-[[(4-tert-butylphenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 5022254
2-[[(3-chlorophenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-N-cyclohexyl-1,3-thiazole-4-carboxamide
CID 5029300
2-[[3,3-diphenylpropyl-[(4-methylphenyl)methyl]amino]methyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 5163620
2-[[3,3-diphenylpropyl-[(4-methylphenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
CID 3962457
2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide
CID 3666683
N-butyl-2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 42665364
2-[[(4-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 1032326
2-[[1,3-benzodioxol-5-ylmethyl(3,3-diphenylpropyl)amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
CID 5212591
N-butyl-2-[[butyl-(2,4-dichlorobenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide
CID 4587471
N-butyl-2-[[butyl-(3-chlorobenzoyl)amino]methyl]-1,3-thiazole-4-carboxamide
CID 4645719
2-[[3,3-diphenylpropyl-[(2-fluorophenyl)methyl]amino]methyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 3529897

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-chlorophenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[(4-chlorophenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide (CID 42780781) is 2-[[(4-chlorophenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[(4-chlorophenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[(4-chlorophenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide is CCCCCNC(=O)c1csc(CN(CCC(c2ccccc2)c2ccccc2)Cc2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[[(4-chlorophenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide?
The InChIKey is KRUDDPWTACYZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClN3OS/c1-2-3-10-20-34-32(37)30-24-38-31(35-30)23-36(22-25-15-17-28(33)18-16-25)21-19-29(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-18,24,29H,2-3,10,19-23H2,1H3,(H,34,37).
What are the key properties of 2-[[(4-chlorophenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide?
2-[[(4-chlorophenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide has a molecular weight of 546.18 g/mol, XLogP of 7.94, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-chlorophenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 42780781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).