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

C21H17F3N4O4S3 — CID 129235503

IUPAC2-[4-cyano-N-[[4-(trifluoromethylsulfinyl)phenyl]methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
SMILESCc1sc(N(Cc2ccc(S(=O)C(F)(F)F)cc2)c2ccc(C#N)cc2)nc1C(=O)NS(C)(=O)=O
InChIInChI=1S/C21H17F3N4O4S3/c1-13-18(19(29)27-35(2,31)32)26-20(33-13)28(16-7-3-14(11-25)4-8-16)12-15-5-9-17(10-6-15)34(30)21(22,23)24/h3-10H,12H2,1-2H3,(H,27,29)
InChIKeyWZKHARAETVWFED-UHFFFAOYSA-N
MW542.59 g/mol
LogP3.98
Rot. Bonds7

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

2-[4-cyano-N-[[4-(trifluoromethylsulfinyl)phenyl]methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide (PubChem CID 129235503) has the molecular formula C21H17F3N4O4S3 and a molecular weight of 542.59 g/mol. Its IUPAC name is 2-[4-cyano-N-[[4-(trifluoromethylsulfinyl)phenyl]methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[4-cyano-N-[[4-(trifluoromethylsulfinyl)phenyl]methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
PubChem CID129235503
Molecular FormulaC21H17F3N4O4S3
Molecular Weight542.59 g/mol
Exact Mass542.04
IUPAC Name2-[4-cyano-N-[[4-(trifluoromethylsulfinyl)phenyl]methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
SMILESCc1sc(N(Cc2ccc(S(=O)C(F)(F)F)cc2)c2ccc(C#N)cc2)nc1C(=O)NS(C)(=O)=O
InChIInChI=1S/C21H17F3N4O4S3/c1-13-18(19(29)27-35(2,31)32)26-20(33-13)28(16-7-3-14(11-25)4-8-16)12-15-5-9-17(10-6-15)34(30)21(22,23)24/h3-10H,12H2,1-2H3,(H,27,29)
InChIKeyWZKHARAETVWFED-UHFFFAOYSA-N
XLogP3.98
TPSA120.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.59
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-cyano-N-[[4-(trifluoromethylsulfinyl)phenyl]methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[4-cyano-N-[[4-(trifluoromethylsulfinyl)phenyl]methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide (CID 129235503) is 2-[4-cyano-N-[[4-(trifluoromethylsulfinyl)phenyl]methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[4-cyano-N-[[4-(trifluoromethylsulfinyl)phenyl]methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[4-cyano-N-[[4-(trifluoromethylsulfinyl)phenyl]methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide is Cc1sc(N(Cc2ccc(S(=O)C(F)(F)F)cc2)c2ccc(C#N)cc2)nc1C(=O)NS(C)(=O)=O.
What is the InChIKey of 2-[4-cyano-N-[[4-(trifluoromethylsulfinyl)phenyl]methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide?
The InChIKey is WZKHARAETVWFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O4S3/c1-13-18(19(29)27-35(2,31)32)26-20(33-13)28(16-7-3-14(11-25)4-8-16)12-15-5-9-17(10-6-15)34(30)21(22,23)24/h3-10H,12H2,1-2H3,(H,27,29).
What are the key properties of 2-[4-cyano-N-[[4-(trifluoromethylsulfinyl)phenyl]methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide?
2-[4-cyano-N-[[4-(trifluoromethylsulfinyl)phenyl]methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide has a molecular weight of 542.59 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyano-N-[[4-(trifluoromethylsulfinyl)phenyl]methyl]anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 129235503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).