N-butyl-2-(3-chlorophenyl)-N-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxamide

C16H16ClF3N2OS — CID 52789665

IUPACN-butyl-2-(3-chlorophenyl)-N-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxamide
SMILESCCCCN(CC(F)(F)F)C(=O)c1csc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C16H16ClF3N2OS/c1-2-3-7-22(10-16(18,19)20)15(23)13-9-24-14(21-13)11-5-4-6-12(17)8-11/h4-6,8-9H,2-3,7,10H2,1H3
InChIKeyVWPOKXDRWFVMSE-UHFFFAOYSA-N
MW376.83 g/mol
LogP5.27
Rot. Bonds6

About N-butyl-2-(3-chlorophenyl)-N-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxamide

N-butyl-2-(3-chlorophenyl)-N-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxamide (PubChem CID 52789665) has the molecular formula C16H16ClF3N2OS and a molecular weight of 376.83 g/mol. Its IUPAC name is N-butyl-2-(3-chlorophenyl)-N-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-butyl-2-(3-chlorophenyl)-N-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxamide
PubChem CID52789665
Molecular FormulaC16H16ClF3N2OS
Molecular Weight376.83 g/mol
Exact Mass376.06
IUPAC NameN-butyl-2-(3-chlorophenyl)-N-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxamide
SMILESCCCCN(CC(F)(F)F)C(=O)c1csc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C16H16ClF3N2OS/c1-2-3-7-22(10-16(18,19)20)15(23)13-9-24-14(21-13)11-5-4-6-12(17)8-11/h4-6,8-9H,2-3,7,10H2,1H3
InChIKeyVWPOKXDRWFVMSE-UHFFFAOYSA-N
XLogP5.27
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.83
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-butyl-6-chloro-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide
CID 62235473
N-butyl-3-chloro-N-(2,2,2-trifluoroethyl)benzamide
CID 78883501
2-(3-chlorophenyl)-N-(2-hydroxy-2-methylpropyl)-N-methyl-1,3-thiazole-4-carboxamide
CID 111543202
2-(3-chlorophenyl)-N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1,3-thiazole-4-carboxamide
CID 134059905
3-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-propan-2-ylamino]propanoic acid
CID 119207587
2-(3-chlorophenyl)-N-piperidin-4-yl-N-propyl-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119824421
2-[butan-2-yl-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid
CID 119954742
N-butyl-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide
CID 78883116
2-(3-chlorophenyl)-N-[(2S)-1-cyanopropan-2-yl]-N-methyl-1,3-thiazole-4-carboxamide
CID 95145000
N-butyl-2-(3-chlorophenyl)-N-ethyl-4-methyl-1,3-thiazole-5-carboxamide
CID 134015239
2-(3-chlorophenyl)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 55388630
6-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]hexanoic acid
CID 119220176

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(3-chlorophenyl)-N-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-butyl-2-(3-chlorophenyl)-N-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxamide (CID 52789665) is N-butyl-2-(3-chlorophenyl)-N-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-butyl-2-(3-chlorophenyl)-N-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-butyl-2-(3-chlorophenyl)-N-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxamide is CCCCN(CC(F)(F)F)C(=O)c1csc(-c2cccc(Cl)c2)n1.
What is the InChIKey of N-butyl-2-(3-chlorophenyl)-N-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is VWPOKXDRWFVMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF3N2OS/c1-2-3-7-22(10-16(18,19)20)15(23)13-9-24-14(21-13)11-5-4-6-12(17)8-11/h4-6,8-9H,2-3,7,10H2,1H3.
What are the key properties of N-butyl-2-(3-chlorophenyl)-N-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxamide?
N-butyl-2-(3-chlorophenyl)-N-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 376.83 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(3-chlorophenyl)-N-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 52789665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).