N-[4-(tert-butylcarbamoyl)phenyl]-2-(4-chlorophenyl)-1,3-thiazole-4-carboxamide

C21H20ClN3O2S — CID 46539769

IUPACN-[4-(tert-butylcarbamoyl)phenyl]-2-(4-chlorophenyl)-1,3-thiazole-4-carboxamide
SMILESCC(C)(C)NC(=O)c1ccc(NC(=O)c2csc(-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C21H20ClN3O2S/c1-21(2,3)25-18(26)13-6-10-16(11-7-13)23-19(27)17-12-28-20(24-17)14-4-8-15(22)9-5-14/h4-12H,1-3H3,(H,23,27)(H,25,26)
InChIKeyWQQLQHFNVGICEV-UHFFFAOYSA-N
MW413.93 g/mol
LogP5.24
Rot. Bonds4

About N-[4-(tert-butylcarbamoyl)phenyl]-2-(4-chlorophenyl)-1,3-thiazole-4-carboxamide

N-[4-(tert-butylcarbamoyl)phenyl]-2-(4-chlorophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 46539769) has the molecular formula C21H20ClN3O2S and a molecular weight of 413.93 g/mol. Its IUPAC name is N-[4-(tert-butylcarbamoyl)phenyl]-2-(4-chlorophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(tert-butylcarbamoyl)phenyl]-2-(4-chlorophenyl)-1,3-thiazole-4-carboxamide
PubChem CID46539769
Molecular FormulaC21H20ClN3O2S
Molecular Weight413.93 g/mol
Exact Mass413.10
IUPAC NameN-[4-(tert-butylcarbamoyl)phenyl]-2-(4-chlorophenyl)-1,3-thiazole-4-carboxamide
SMILESCC(C)(C)NC(=O)c1ccc(NC(=O)c2csc(-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C21H20ClN3O2S/c1-21(2,3)25-18(26)13-6-10-16(11-7-13)23-19(27)17-12-28-20(24-17)14-4-8-15(22)9-5-14/h4-12H,1-3H3,(H,23,27)(H,25,26)
InChIKeyWQQLQHFNVGICEV-UHFFFAOYSA-N
XLogP5.24
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.93
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(tert-butylcarbamoyl)phenyl]-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 46584667
2-(4-chlorophenyl)-N-[4-(methylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide
CID 26467798
2-(4-chlorophenyl)-N-[4-[(2-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazole-4-carboxamide
CID 134030235
2-(4-methylphenyl)-N-[4-(propan-2-ylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide
CID 55865804
2-[(4-chlorobenzoyl)amino]-N-(4-chlorophenyl)-1,3-thiazole-4-carboxamide
CID 16915105
N'-(4-chlorobenzoyl)-2-phenyl-1,3-thiazole-4-carbohydrazide
CID 55386497
N-[4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenyl]-4-(dimethylamino)benzamide
CID 108748167
N-[4-(tert-butylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide
CID 62046167
2-(4-chlorophenyl)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]-1,3-thiazole-4-carboxamide
CID 46402676
N-(4-acetamidophenyl)-2-(3-chlorophenyl)-1,3-thiazole-4-carboxamide
CID 46479944
2-(4-chlorophenyl)-N-[2-(ethylamino)ethyl]-1,3-thiazole-4-carboxamide
CID 119508471
[2-(4-carbamoylanilino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 38134077

Frequently Asked Questions

What is the IUPAC name of N-[4-(tert-butylcarbamoyl)phenyl]-2-(4-chlorophenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[4-(tert-butylcarbamoyl)phenyl]-2-(4-chlorophenyl)-1,3-thiazole-4-carboxamide (CID 46539769) is N-[4-(tert-butylcarbamoyl)phenyl]-2-(4-chlorophenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[4-(tert-butylcarbamoyl)phenyl]-2-(4-chlorophenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[4-(tert-butylcarbamoyl)phenyl]-2-(4-chlorophenyl)-1,3-thiazole-4-carboxamide is CC(C)(C)NC(=O)c1ccc(NC(=O)c2csc(-c3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of N-[4-(tert-butylcarbamoyl)phenyl]-2-(4-chlorophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is WQQLQHFNVGICEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O2S/c1-21(2,3)25-18(26)13-6-10-16(11-7-13)23-19(27)17-12-28-20(24-17)14-4-8-15(22)9-5-14/h4-12H,1-3H3,(H,23,27)(H,25,26).
What are the key properties of N-[4-(tert-butylcarbamoyl)phenyl]-2-(4-chlorophenyl)-1,3-thiazole-4-carboxamide?
N-[4-(tert-butylcarbamoyl)phenyl]-2-(4-chlorophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 413.93 g/mol, XLogP of 5.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(tert-butylcarbamoyl)phenyl]-2-(4-chlorophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 46539769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).