N-(2-cyano-3-methylbutan-2-yl)-2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide

C19H23N3OS — CID 86913775

IUPACN-(2-cyano-3-methylbutan-2-yl)-2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide
SMILESCCc1ccc(-c2nc(C)c(C(=O)NC(C)(C#N)C(C)C)s2)cc1
InChIInChI=1S/C19H23N3OS/c1-6-14-7-9-15(10-8-14)18-21-13(4)16(24-18)17(23)22-19(5,11-20)12(2)3/h7-10,12H,6H2,1-5H3,(H,22,23)
InChIKeyAXTWVZHKOAULBY-UHFFFAOYSA-N
MW341.48 g/mol
LogP4.35
Rot. Bonds5

About N-(2-cyano-3-methylbutan-2-yl)-2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide

N-(2-cyano-3-methylbutan-2-yl)-2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 86913775) has the molecular formula C19H23N3OS and a molecular weight of 341.48 g/mol. Its IUPAC name is N-(2-cyano-3-methylbutan-2-yl)-2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-cyano-3-methylbutan-2-yl)-2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID86913775
Molecular FormulaC19H23N3OS
Molecular Weight341.48 g/mol
Exact Mass341.16
IUPAC NameN-(2-cyano-3-methylbutan-2-yl)-2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide
SMILESCCc1ccc(-c2nc(C)c(C(=O)NC(C)(C#N)C(C)C)s2)cc1
InChIInChI=1S/C19H23N3OS/c1-6-14-7-9-15(10-8-14)18-21-13(4)16(24-18)17(23)22-19(5,11-20)12(2)3/h7-10,12H,6H2,1-5H3,(H,22,23)
InChIKeyAXTWVZHKOAULBY-UHFFFAOYSA-N
XLogP4.35
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-3-methylbutan-2-yl)-2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(2-cyano-3-methylbutan-2-yl)-2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide (CID 86913775) is N-(2-cyano-3-methylbutan-2-yl)-2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(2-cyano-3-methylbutan-2-yl)-2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(2-cyano-3-methylbutan-2-yl)-2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide is CCc1ccc(-c2nc(C)c(C(=O)NC(C)(C#N)C(C)C)s2)cc1.
What is the InChIKey of N-(2-cyano-3-methylbutan-2-yl)-2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is AXTWVZHKOAULBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3OS/c1-6-14-7-9-15(10-8-14)18-21-13(4)16(24-18)17(23)22-19(5,11-20)12(2)3/h7-10,12H,6H2,1-5H3,(H,22,23).
What are the key properties of N-(2-cyano-3-methylbutan-2-yl)-2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide?
N-(2-cyano-3-methylbutan-2-yl)-2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 341.48 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-3-methylbutan-2-yl)-2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 86913775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).