2-[4-cyano-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]anilino]-N,5-dimethyl-1,3-thiazole-4-carboxamide

C21H17F3N4OS2 — CID 155027761

IUPAC2-[4-cyano-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]anilino]-N,5-dimethyl-1,3-thiazole-4-carboxamide
SMILESCNC(=O)c1nc(N(Cc2ccc(SC(F)(F)F)cc2)c2ccc(C#N)cc2)sc1C
InChIInChI=1S/C21H17F3N4OS2/c1-13-18(19(29)26-2)27-20(30-13)28(16-7-3-14(11-25)4-8-16)12-15-5-9-17(10-6-15)31-21(22,23)24/h3-10H,12H2,1-2H3,(H,26,29)
InChIKeyCCGKMFGTFYUPCG-UHFFFAOYSA-N
MW462.52 g/mol
LogP5.63
Rot. Bonds6

About 2-[4-cyano-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]anilino]-N,5-dimethyl-1,3-thiazole-4-carboxamide

2-[4-cyano-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]anilino]-N,5-dimethyl-1,3-thiazole-4-carboxamide (PubChem CID 155027761) has the molecular formula C21H17F3N4OS2 and a molecular weight of 462.52 g/mol. Its IUPAC name is 2-[4-cyano-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]anilino]-N,5-dimethyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[4-cyano-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]anilino]-N,5-dimethyl-1,3-thiazole-4-carboxamide
PubChem CID155027761
Molecular FormulaC21H17F3N4OS2
Molecular Weight462.52 g/mol
Exact Mass462.08
IUPAC Name2-[4-cyano-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]anilino]-N,5-dimethyl-1,3-thiazole-4-carboxamide
SMILESCNC(=O)c1nc(N(Cc2ccc(SC(F)(F)F)cc2)c2ccc(C#N)cc2)sc1C
InChIInChI=1S/C21H17F3N4OS2/c1-13-18(19(29)26-2)27-20(30-13)28(16-7-3-14(11-25)4-8-16)12-15-5-9-17(10-6-15)31-21(22,23)24/h3-10H,12H2,1-2H3,(H,26,29)
InChIKeyCCGKMFGTFYUPCG-UHFFFAOYSA-N
XLogP5.63
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.52
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-cyano-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]anilino]-N,5-dimethyl-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

2-[4-cyano-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide
CID 155027698
2-[4-cyano-N-[(4-cyanophenyl)methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129235876
2-[4-cyano-N-[[4-(trifluoromethylsulfinyl)phenyl]methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129235503
2-[N-(1,3-benzodioxol-5-ylmethyl)-4-cyanoanilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide
CID 145326691
[[2-[4-cyano-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]anilino]-5-methyl-1,3-thiazole-4-carbonyl]amino]methanesulfinate
CID 174914852
[[2-[4-cyano-N-[[4-(difluoromethoxy)phenyl]methyl]anilino]-5-methyl-1,3-thiazole-4-carbonyl]amino]methanesulfinic acid
CID 174914938
2-[4-cyano-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]-N-(4-hydroxybutylsulfonyl)-5-methyl-1,3-thiazole-4-carboxamide
CID 135354066
2-[4-cyano-N-[(2,3,5-trifluorophenyl)methyl]anilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide
CID 145326794
4-[(4,5-dimethyl-1,3-thiazol-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
CID 155027703
2-[4-cyano-N-[[4-(1-methoxypropan-2-yloxy)phenyl]methyl]anilino]-5-methyl-N-methylsulfanyl-1,3-thiazole-4-carboxamide
CID 145326567
2-(N-benzyl-4-cyanoanilino)-N-cyclopropylsulfonyl-5-methyl-1,3-thiazole-4-carboxamide
CID 129235929
2-[N-[(3-chloro-4-fluorophenyl)methyl]-4-cyanoanilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
CID 129236049

Frequently Asked Questions

What is the IUPAC name of 2-[4-cyano-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]anilino]-N,5-dimethyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[4-cyano-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]anilino]-N,5-dimethyl-1,3-thiazole-4-carboxamide (CID 155027761) is 2-[4-cyano-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]anilino]-N,5-dimethyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[4-cyano-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]anilino]-N,5-dimethyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[4-cyano-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]anilino]-N,5-dimethyl-1,3-thiazole-4-carboxamide is CNC(=O)c1nc(N(Cc2ccc(SC(F)(F)F)cc2)c2ccc(C#N)cc2)sc1C.
What is the InChIKey of 2-[4-cyano-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]anilino]-N,5-dimethyl-1,3-thiazole-4-carboxamide?
The InChIKey is CCGKMFGTFYUPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4OS2/c1-13-18(19(29)26-2)27-20(30-13)28(16-7-3-14(11-25)4-8-16)12-15-5-9-17(10-6-15)31-21(22,23)24/h3-10H,12H2,1-2H3,(H,26,29).
What are the key properties of 2-[4-cyano-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]anilino]-N,5-dimethyl-1,3-thiazole-4-carboxamide?
2-[4-cyano-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]anilino]-N,5-dimethyl-1,3-thiazole-4-carboxamide has a molecular weight of 462.52 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyano-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]anilino]-N,5-dimethyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 155027761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).