2-[[(4-tert-butylphenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide

C35H43N3OS — CID 5022254

IUPAC2-[[(4-tert-butylphenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
SMILESCC(C)CNC(=O)c1csc(CN(CCC(c2ccccc2)c2ccccc2)Cc2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C35H43N3OS/c1-26(2)22-36-34(39)32-25-40-33(37-32)24-38(23-27-16-18-30(19-17-27)35(3,4)5)21-20-31(28-12-8-6-9-13-28)29-14-10-7-11-15-29/h6-19,25-26,31H,20-24H2,1-5H3,(H,36,39)
InChIKeyCMENGJFDGQHRGJ-UHFFFAOYSA-N
MW553.82 g/mol
LogP8.05
Rot. Bonds12

About 2-[[(4-tert-butylphenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide

2-[[(4-tert-butylphenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide (PubChem CID 5022254) has the molecular formula C35H43N3OS and a molecular weight of 553.82 g/mol. Its IUPAC name is 2-[[(4-tert-butylphenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(4-tert-butylphenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
PubChem CID5022254
Molecular FormulaC35H43N3OS
Molecular Weight553.82 g/mol
Exact Mass553.31
IUPAC Name2-[[(4-tert-butylphenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
SMILESCC(C)CNC(=O)c1csc(CN(CCC(c2ccccc2)c2ccccc2)Cc2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C35H43N3OS/c1-26(2)22-36-34(39)32-25-40-33(37-32)24-38(23-27-16-18-30(19-17-27)35(3,4)5)21-20-31(28-12-8-6-9-13-28)29-14-10-7-11-15-29/h6-19,25-26,31H,20-24H2,1-5H3,(H,36,39)
InChIKeyCMENGJFDGQHRGJ-UHFFFAOYSA-N
XLogP8.05
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.82
LogP ≤ 58.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-chlorophenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-N-pentyl-1,3-thiazole-4-carboxamide
CID 42780781
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-[[(4-tert-butylphenyl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-N-(3-methylbutyl)-1,3-thiazole-4-carboxamide
CID 4550338
2-[[(4-tert-butylphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
CID 42831314
2-[[(4-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 1032326
2-[[(4-tert-butylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-propyl-1,3-thiazole-4-carboxamide
CID 3681319
2-[[1,3-benzodioxol-5-ylmethyl(3,3-diphenylpropyl)amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
CID 5212591
2-[[benzoyl(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 1195929
2-[[3,3-diphenylpropyl-[(2-fluorophenyl)methyl]amino]methyl]-N-(furan-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 3529897
2-[[(3-chlorophenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-N-cyclohexyl-1,3-thiazole-4-carboxamide
CID 5029300

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-tert-butylphenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[(4-tert-butylphenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide (CID 5022254) is 2-[[(4-tert-butylphenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[(4-tert-butylphenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[(4-tert-butylphenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide is CC(C)CNC(=O)c1csc(CN(CCC(c2ccccc2)c2ccccc2)Cc2ccc(C(C)(C)C)cc2)n1.
What is the InChIKey of 2-[[(4-tert-butylphenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide?
The InChIKey is CMENGJFDGQHRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N3OS/c1-26(2)22-36-34(39)32-25-40-33(37-32)24-38(23-27-16-18-30(19-17-27)35(3,4)5)21-20-31(28-12-8-6-9-13-28)29-14-10-7-11-15-29/h6-19,25-26,31H,20-24H2,1-5H3,(H,36,39).
What are the key properties of 2-[[(4-tert-butylphenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide?
2-[[(4-tert-butylphenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide has a molecular weight of 553.82 g/mol, XLogP of 8.05, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-tert-butylphenyl)methyl-(3,3-diphenylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 5022254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).