2-(4-tert-butylphenyl)-3-methyl-N-[4-[4-[[(1S)-2-[methyl(propyl)amino]-2-oxo-1-phenylethyl]carbamoyl]phenyl]-1,3-thiazol-2-yl]benzamide

C40H42N4O3S — CID 25143565

IUPAC2-(4-tert-butylphenyl)-3-methyl-N-[4-[4-[[(1S)-2-[methyl(propyl)amino]-2-oxo-1-phenylethyl]carbamoyl]phenyl]-1,3-thiazol-2-yl]benzamide
SMILESCCCN(C)C(=O)[C@@H](NC(=O)c1ccc(-c2csc(NC(=O)c3cccc(C)c3-c3ccc(C(C)(C)C)cc3)n2)cc1)c1ccccc1
InChIInChI=1S/C40H42N4O3S/c1-7-24-44(6)38(47)35(29-13-9-8-10-14-29)42-36(45)30-18-16-27(17-19-30)33-25-48-39(41-33)43-37(46)32-15-11-12-26(2)34(32)28-20-22-31(23-21-28)40(3,4)5/h8-23,25,35H,7,24H2,1-6H3,(H,42,45)(H,41,43,46)/t35-/m0/s1
InChIKeyULOWVNMRYYUYCW-DHUJRADRSA-N
MW658.87 g/mol
LogP8.67
Rot. Bonds10

About 2-(4-tert-butylphenyl)-3-methyl-N-[4-[4-[[(1S)-2-[methyl(propyl)amino]-2-oxo-1-phenylethyl]carbamoyl]phenyl]-1,3-thiazol-2-yl]benzamide

2-(4-tert-butylphenyl)-3-methyl-N-[4-[4-[[(1S)-2-[methyl(propyl)amino]-2-oxo-1-phenylethyl]carbamoyl]phenyl]-1,3-thiazol-2-yl]benzamide (PubChem CID 25143565) has the molecular formula C40H42N4O3S and a molecular weight of 658.87 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-3-methyl-N-[4-[4-[[(1S)-2-[methyl(propyl)amino]-2-oxo-1-phenylethyl]carbamoyl]phenyl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-3-methyl-N-[4-[4-[[(1S)-2-[methyl(propyl)amino]-2-oxo-1-phenylethyl]carbamoyl]phenyl]-1,3-thiazol-2-yl]benzamide
PubChem CID25143565
Molecular FormulaC40H42N4O3S
Molecular Weight658.87 g/mol
Exact Mass658.30
IUPAC Name2-(4-tert-butylphenyl)-3-methyl-N-[4-[4-[[(1S)-2-[methyl(propyl)amino]-2-oxo-1-phenylethyl]carbamoyl]phenyl]-1,3-thiazol-2-yl]benzamide
SMILESCCCN(C)C(=O)[C@@H](NC(=O)c1ccc(-c2csc(NC(=O)c3cccc(C)c3-c3ccc(C(C)(C)C)cc3)n2)cc1)c1ccccc1
InChIInChI=1S/C40H42N4O3S/c1-7-24-44(6)38(47)35(29-13-9-8-10-14-29)42-36(45)30-18-16-27(17-19-30)33-25-48-39(41-33)43-37(46)32-15-11-12-26(2)34(32)28-20-22-31(23-21-28)40(3,4)5/h8-23,25,35H,7,24H2,1-6H3,(H,42,45)(H,41,43,46)/t35-/m0/s1
InChIKeyULOWVNMRYYUYCW-DHUJRADRSA-N
XLogP8.67
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.87
LogP ≤ 58.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(4-tert-butylphenyl)-3-methyl-N-[4-[4-[[(1S)-2-[methyl(propyl)amino]-2-oxo-1-phenylethyl]carbamoyl]phenyl]-1,3-thiazol-2-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-tert-butylphenyl)-N-[4-[4-[[(1S)-2-[methyl(propan-2-yl)amino]-2-oxo-1-phenylethyl]carbamoyl]phenyl]-1,3-thiazol-2-yl]benzamide
CID 25143568
N-[4-[4-[[(1S)-2-[methyl(propan-2-yl)amino]-2-oxo-1-phenylethyl]carbamoyl]phenyl]-1,3-thiazol-2-yl]-2-(4-propan-2-ylphenyl)benzamide
CID 25141705
2-methyl-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 576996
N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-4-propan-2-ylbenzamide
CID 4120073
N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-4-[methyl(phenyl)sulfamoyl]benzamide
CID 2374824
4-tert-butyl-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 19173152
2-methyl-N-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]-N-propylbenzamide
CID 1058209
N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2-chloropyridine-3-carboxamide
CID 4098660
4-[[2-(4-tert-butylphenyl)-3-methylbenzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]bicyclo[2.2.2]octane-1-carboxamide
CID 59820205
N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-4-phenylbenzamide
CID 3308072
4-[[[2-(4-tert-butylphenyl)-3-methylbenzoyl]amino]methyl]-N-[(1S)-2-[methyl(propan-2-yl)amino]-2-oxo-1-phenylethyl]bicyclo[2.2.2]octane-1-carboxamide
CID 25143287
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-methylbenzamide
CID 861896

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-3-methyl-N-[4-[4-[[(1S)-2-[methyl(propyl)amino]-2-oxo-1-phenylethyl]carbamoyl]phenyl]-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 2-(4-tert-butylphenyl)-3-methyl-N-[4-[4-[[(1S)-2-[methyl(propyl)amino]-2-oxo-1-phenylethyl]carbamoyl]phenyl]-1,3-thiazol-2-yl]benzamide (CID 25143565) is 2-(4-tert-butylphenyl)-3-methyl-N-[4-[4-[[(1S)-2-[methyl(propyl)amino]-2-oxo-1-phenylethyl]carbamoyl]phenyl]-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 2-(4-tert-butylphenyl)-3-methyl-N-[4-[4-[[(1S)-2-[methyl(propyl)amino]-2-oxo-1-phenylethyl]carbamoyl]phenyl]-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 2-(4-tert-butylphenyl)-3-methyl-N-[4-[4-[[(1S)-2-[methyl(propyl)amino]-2-oxo-1-phenylethyl]carbamoyl]phenyl]-1,3-thiazol-2-yl]benzamide is CCCN(C)C(=O)[C@@H](NC(=O)c1ccc(-c2csc(NC(=O)c3cccc(C)c3-c3ccc(C(C)(C)C)cc3)n2)cc1)c1ccccc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-3-methyl-N-[4-[4-[[(1S)-2-[methyl(propyl)amino]-2-oxo-1-phenylethyl]carbamoyl]phenyl]-1,3-thiazol-2-yl]benzamide?
The InChIKey is ULOWVNMRYYUYCW-DHUJRADRSA-N. The full InChI is InChI=1S/C40H42N4O3S/c1-7-24-44(6)38(47)35(29-13-9-8-10-14-29)42-36(45)30-18-16-27(17-19-30)33-25-48-39(41-33)43-37(46)32-15-11-12-26(2)34(32)28-20-22-31(23-21-28)40(3,4)5/h8-23,25,35H,7,24H2,1-6H3,(H,42,45)(H,41,43,46)/t35-/m0/s1.
What are the key properties of 2-(4-tert-butylphenyl)-3-methyl-N-[4-[4-[[(1S)-2-[methyl(propyl)amino]-2-oxo-1-phenylethyl]carbamoyl]phenyl]-1,3-thiazol-2-yl]benzamide?
2-(4-tert-butylphenyl)-3-methyl-N-[4-[4-[[(1S)-2-[methyl(propyl)amino]-2-oxo-1-phenylethyl]carbamoyl]phenyl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 658.87 g/mol, XLogP of 8.67, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-3-methyl-N-[4-[4-[[(1S)-2-[methyl(propyl)amino]-2-oxo-1-phenylethyl]carbamoyl]phenyl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 25143565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).