N-[2-(3,3-dimethylbutyl)thiophen-3-yl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

C16H19F3N2OS2 — CID 68513880

IUPACN-[2-(3,3-dimethylbutyl)thiophen-3-yl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(C(F)(F)F)c(C(=O)Nc2ccsc2CCC(C)(C)C)s1
InChIInChI=1S/C16H19F3N2OS2/c1-9-20-13(16(17,18)19)12(24-9)14(22)21-10-6-8-23-11(10)5-7-15(2,3)4/h6,8H,5,7H2,1-4H3,(H,21,22)
InChIKeyWWRYFKNQRZKTND-UHFFFAOYSA-N
MW376.47 g/mol
LogP5.76
Rot. Bonds4

About N-[2-(3,3-dimethylbutyl)thiophen-3-yl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

N-[2-(3,3-dimethylbutyl)thiophen-3-yl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (PubChem CID 68513880) has the molecular formula C16H19F3N2OS2 and a molecular weight of 376.47 g/mol. Its IUPAC name is N-[2-(3,3-dimethylbutyl)thiophen-3-yl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(3,3-dimethylbutyl)thiophen-3-yl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
PubChem CID68513880
Molecular FormulaC16H19F3N2OS2
Molecular Weight376.47 g/mol
Exact Mass376.09
IUPAC NameN-[2-(3,3-dimethylbutyl)thiophen-3-yl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(C(F)(F)F)c(C(=O)Nc2ccsc2CCC(C)(C)C)s1
InChIInChI=1S/C16H19F3N2OS2/c1-9-20-13(16(17,18)19)12(24-9)14(22)21-10-6-8-23-11(10)5-7-15(2,3)4/h6,8H,5,7H2,1-4H3,(H,21,22)
InChIKeyWWRYFKNQRZKTND-UHFFFAOYSA-N
XLogP5.76
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.47
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-4-methyl-N-[4-(3,3,3-trifluoropropyl)phenyl]-1,3-thiazole-5-carboxamide
CID 72101930
2,4-dimethyl-N-[2-(4-methylpentan-2-yl)thiophen-3-yl]-1,3-thiazole-5-carboxamide
CID 23508220
2-methyl-N-[2-(4-methylpentan-2-yl)thiophen-3-yl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 59683027
N-[2-(1,3-Dimethylbutyl)-3-thienyl]-4-(difluoromethyl)-2-methylthiazole-5-carboxamide
CID 68515099
N-(4-fluorophenyl)-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxamide
CID 7667820
2-methyl-N-(3-phenylthiophen-2-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 18925416
4-(difluoromethyl)-2-methyl-N-[2-(2-trimethylsilylethyl)thiophen-3-yl]-1,3-thiazole-5-carboxamide
CID 57667171
N-[2-(4,4-dimethylpentan-2-yl)phenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 58812876
N-[2-(1-butan-2-ylsulfanylethyl)phenyl]-4-(difluoromethyl)-2-methyl-1,3-thiazole-5-carboxamide
CID 59559828
4-(difluoromethyl)-2-methyl-N-[2-(1-pentan-2-ylsulfanylethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 59559831
2-methyl-N-[2-(1-pentan-2-ylsulfanylethyl)phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 59559838
4-(difluoromethyl)-2-methyl-N-[2-(propan-2-ylsulfanylmethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 59559842

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,3-dimethylbutyl)thiophen-3-yl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[2-(3,3-dimethylbutyl)thiophen-3-yl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (CID 68513880) is N-[2-(3,3-dimethylbutyl)thiophen-3-yl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[2-(3,3-dimethylbutyl)thiophen-3-yl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[2-(3,3-dimethylbutyl)thiophen-3-yl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is Cc1nc(C(F)(F)F)c(C(=O)Nc2ccsc2CCC(C)(C)C)s1.
What is the InChIKey of N-[2-(3,3-dimethylbutyl)thiophen-3-yl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is WWRYFKNQRZKTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2OS2/c1-9-20-13(16(17,18)19)12(24-9)14(22)21-10-6-8-23-11(10)5-7-15(2,3)4/h6,8H,5,7H2,1-4H3,(H,21,22).
What are the key properties of N-[2-(3,3-dimethylbutyl)thiophen-3-yl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
N-[2-(3,3-dimethylbutyl)thiophen-3-yl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 376.47 g/mol, XLogP of 5.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,3-dimethylbutyl)thiophen-3-yl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 68513880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).