4-[4-[[2-(4-tert-butylphenyl)benzoyl]amino]phenyl]-N-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)-1,3-thiazole-2-carboxamide

C39H38N4O3S — CID 69248786

IUPAC4-[4-[[2-(4-tert-butylphenyl)benzoyl]amino]phenyl]-N-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)-1,3-thiazole-2-carboxamide
SMILESCC(C)(C)c1ccc(-c2ccccc2C(=O)Nc2ccc(-c3csc(C(=O)NC(C(=O)N4CCCC4)c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C39H38N4O3S/c1-39(2,3)29-19-15-26(16-20-29)31-13-7-8-14-32(31)35(44)40-30-21-17-27(18-22-30)33-25-47-37(41-33)36(45)42-34(28-11-5-4-6-12-28)38(46)43-23-9-10-24-43/h4-8,11-22,25,34H,9-10,23-24H2,1-3H3,(H,40,44)(H,42,45)
InChIKeyBBKCTJHZZIAPNY-UHFFFAOYSA-N
MW642.83 g/mol
LogP8.12
Rot. Bonds8

About 4-[4-[[2-(4-tert-butylphenyl)benzoyl]amino]phenyl]-N-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)-1,3-thiazole-2-carboxamide

4-[4-[[2-(4-tert-butylphenyl)benzoyl]amino]phenyl]-N-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)-1,3-thiazole-2-carboxamide (PubChem CID 69248786) has the molecular formula C39H38N4O3S and a molecular weight of 642.83 g/mol. Its IUPAC name is 4-[4-[[2-(4-tert-butylphenyl)benzoyl]amino]phenyl]-N-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name4-[4-[[2-(4-tert-butylphenyl)benzoyl]amino]phenyl]-N-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)-1,3-thiazole-2-carboxamide
PubChem CID69248786
Molecular FormulaC39H38N4O3S
Molecular Weight642.83 g/mol
Exact Mass642.27
IUPAC Name4-[4-[[2-(4-tert-butylphenyl)benzoyl]amino]phenyl]-N-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)-1,3-thiazole-2-carboxamide
SMILESCC(C)(C)c1ccc(-c2ccccc2C(=O)Nc2ccc(-c3csc(C(=O)NC(C(=O)N4CCCC4)c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C39H38N4O3S/c1-39(2,3)29-19-15-26(16-20-29)31-13-7-8-14-32(31)35(44)40-30-21-17-27(18-22-30)33-25-47-37(41-33)36(45)42-34(28-11-5-4-6-12-28)38(46)43-23-9-10-24-43/h4-8,11-22,25,34H,9-10,23-24H2,1-3H3,(H,40,44)(H,42,45)
InChIKeyBBKCTJHZZIAPNY-UHFFFAOYSA-N
XLogP8.12
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.83
LogP ≤ 58.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[[2-(4-tert-butylphenyl)benzoyl]amino]phenyl]-1,3-thiazole-2-carboxylic acid
CID 59820177
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-(pyrrolidine-1-carbonyl)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 24657539
(2S)-N-(4-tert-butylphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
CID 154636961
2-bromo-N-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]benzamide
CID 110286741
2-[(4-tert-butylphenyl)carbamoyl]-1,3-thiazole-4-carboxylic acid
CID 116696532
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
2,2-dimethyl-N-[4-[(2-oxo-1-phenyl-2-piperidin-1-ylethyl)amino]phenyl]propanamide
CID 18269468
N-[4-[4-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 20774065
N-[(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethyl]thiophene-2-carboxamide
CID 31697369
N-(2-amino-2-oxo-1-phenylethyl)-6-[2-(4-tert-butylphenyl)anilino]-1,3-benzothiazole-2-carboxamide
CID 143737072
N-[4-[(2-acetamido-1,3-thiazol-4-yl)methylamino]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 86591540

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-tert-butylphenyl)benzoyl]amino]phenyl]-N-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)-1,3-thiazole-2-carboxamide?
The IUPAC name of 4-[4-[[2-(4-tert-butylphenyl)benzoyl]amino]phenyl]-N-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)-1,3-thiazole-2-carboxamide (CID 69248786) is 4-[4-[[2-(4-tert-butylphenyl)benzoyl]amino]phenyl]-N-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 4-[4-[[2-(4-tert-butylphenyl)benzoyl]amino]phenyl]-N-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)-1,3-thiazole-2-carboxamide?
The canonical SMILES for 4-[4-[[2-(4-tert-butylphenyl)benzoyl]amino]phenyl]-N-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)-1,3-thiazole-2-carboxamide is CC(C)(C)c1ccc(-c2ccccc2C(=O)Nc2ccc(-c3csc(C(=O)NC(C(=O)N4CCCC4)c4ccccc4)n3)cc2)cc1.
What is the InChIKey of 4-[4-[[2-(4-tert-butylphenyl)benzoyl]amino]phenyl]-N-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)-1,3-thiazole-2-carboxamide?
The InChIKey is BBKCTJHZZIAPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38N4O3S/c1-39(2,3)29-19-15-26(16-20-29)31-13-7-8-14-32(31)35(44)40-30-21-17-27(18-22-30)33-25-47-37(41-33)36(45)42-34(28-11-5-4-6-12-28)38(46)43-23-9-10-24-43/h4-8,11-22,25,34H,9-10,23-24H2,1-3H3,(H,40,44)(H,42,45).
What are the key properties of 4-[4-[[2-(4-tert-butylphenyl)benzoyl]amino]phenyl]-N-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)-1,3-thiazole-2-carboxamide?
4-[4-[[2-(4-tert-butylphenyl)benzoyl]amino]phenyl]-N-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)-1,3-thiazole-2-carboxamide has a molecular weight of 642.83 g/mol, XLogP of 8.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(4-tert-butylphenyl)benzoyl]amino]phenyl]-N-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 69248786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).