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

C21H26N4O3S2 — CID 129236341

IUPAC2-[4-cyano-N-(2-cyclohexylethyl)anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
SMILESCc1sc(N(CCC2CCCCC2)c2ccc(C#N)cc2)nc1C(=O)NS(C)(=O)=O
InChIInChI=1S/C21H26N4O3S2/c1-15-19(20(26)24-30(2,27)28)23-21(29-15)25(13-12-16-6-4-3-5-7-16)18-10-8-17(14-22)9-11-18/h8-11,16H,3-7,12-13H2,1-2H3,(H,24,26)
InChIKeyRSTISHKSVILNFR-UHFFFAOYSA-N
MW446.60 g/mol
LogP4.12
Rot. Bonds7

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

2-[4-cyano-N-(2-cyclohexylethyl)anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide (PubChem CID 129236341) has the molecular formula C21H26N4O3S2 and a molecular weight of 446.60 g/mol. Its IUPAC name is 2-[4-cyano-N-(2-cyclohexylethyl)anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[4-cyano-N-(2-cyclohexylethyl)anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
PubChem CID129236341
Molecular FormulaC21H26N4O3S2
Molecular Weight446.60 g/mol
Exact Mass446.14
IUPAC Name2-[4-cyano-N-(2-cyclohexylethyl)anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide
SMILESCc1sc(N(CCC2CCCCC2)c2ccc(C#N)cc2)nc1C(=O)NS(C)(=O)=O
InChIInChI=1S/C21H26N4O3S2/c1-15-19(20(26)24-30(2,27)28)23-21(29-15)25(13-12-16-6-4-3-5-7-16)18-10-8-17(14-22)9-11-18/h8-11,16H,3-7,12-13H2,1-2H3,(H,24,26)
InChIKeyRSTISHKSVILNFR-UHFFFAOYSA-N
XLogP4.12
TPSA103.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-cyano-N-(2-cyclohexylethyl)anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[4-cyano-N-(2-cyclohexylethyl)anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide (CID 129236341) is 2-[4-cyano-N-(2-cyclohexylethyl)anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[4-cyano-N-(2-cyclohexylethyl)anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[4-cyano-N-(2-cyclohexylethyl)anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide is Cc1sc(N(CCC2CCCCC2)c2ccc(C#N)cc2)nc1C(=O)NS(C)(=O)=O.
What is the InChIKey of 2-[4-cyano-N-(2-cyclohexylethyl)anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide?
The InChIKey is RSTISHKSVILNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S2/c1-15-19(20(26)24-30(2,27)28)23-21(29-15)25(13-12-16-6-4-3-5-7-16)18-10-8-17(14-22)9-11-18/h8-11,16H,3-7,12-13H2,1-2H3,(H,24,26).
What are the key properties of 2-[4-cyano-N-(2-cyclohexylethyl)anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide?
2-[4-cyano-N-(2-cyclohexylethyl)anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide has a molecular weight of 446.60 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyano-N-(2-cyclohexylethyl)anilino]-5-methyl-N-methylsulfonyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 129236341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).