(2S)-2-(4-chlorophenyl)-N-(5-cyano-1,3-thiazol-2-yl)-3,3-dimethylbutanamide

C16H16ClN3OS — CID 46226290

IUPAC(2S)-2-(4-chlorophenyl)-N-(5-cyano-1,3-thiazol-2-yl)-3,3-dimethylbutanamide
SMILESCC(C)(C)[C@H](C(=O)Nc1ncc(C#N)s1)c1ccc(Cl)cc1
InChIInChI=1S/C16H16ClN3OS/c1-16(2,3)13(10-4-6-11(17)7-5-10)14(21)20-15-19-9-12(8-18)22-15/h4-7,9,13H,1-3H3,(H,19,20,21)/t13-/m0/s1
InChIKeyWBYPMAQXDQLOOS-ZDUSSCGKSA-N
MW333.84 g/mol
LogP4.44
Rot. Bonds3

About (2S)-2-(4-chlorophenyl)-N-(5-cyano-1,3-thiazol-2-yl)-3,3-dimethylbutanamide

(2S)-2-(4-chlorophenyl)-N-(5-cyano-1,3-thiazol-2-yl)-3,3-dimethylbutanamide (PubChem CID 46226290) has the molecular formula C16H16ClN3OS and a molecular weight of 333.84 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-N-(5-cyano-1,3-thiazol-2-yl)-3,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)-N-(5-cyano-1,3-thiazol-2-yl)-3,3-dimethylbutanamide
PubChem CID46226290
Molecular FormulaC16H16ClN3OS
Molecular Weight333.84 g/mol
Exact Mass333.07
IUPAC Name(2S)-2-(4-chlorophenyl)-N-(5-cyano-1,3-thiazol-2-yl)-3,3-dimethylbutanamide
SMILESCC(C)(C)[C@H](C(=O)Nc1ncc(C#N)s1)c1ccc(Cl)cc1
InChIInChI=1S/C16H16ClN3OS/c1-16(2,3)13(10-4-6-11(17)7-5-10)14(21)20-15-19-9-12(8-18)22-15/h4-7,9,13H,1-3H3,(H,19,20,21)/t13-/m0/s1
InChIKeyWBYPMAQXDQLOOS-ZDUSSCGKSA-N
XLogP4.44
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-N-(5-cyano-1,3-thiazol-2-yl)-3,3-dimethylbutanamide?
The IUPAC name of (2S)-2-(4-chlorophenyl)-N-(5-cyano-1,3-thiazol-2-yl)-3,3-dimethylbutanamide (CID 46226290) is (2S)-2-(4-chlorophenyl)-N-(5-cyano-1,3-thiazol-2-yl)-3,3-dimethylbutanamide.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)-N-(5-cyano-1,3-thiazol-2-yl)-3,3-dimethylbutanamide?
The canonical SMILES for (2S)-2-(4-chlorophenyl)-N-(5-cyano-1,3-thiazol-2-yl)-3,3-dimethylbutanamide is CC(C)(C)[C@H](C(=O)Nc1ncc(C#N)s1)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-(4-chlorophenyl)-N-(5-cyano-1,3-thiazol-2-yl)-3,3-dimethylbutanamide?
The InChIKey is WBYPMAQXDQLOOS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H16ClN3OS/c1-16(2,3)13(10-4-6-11(17)7-5-10)14(21)20-15-19-9-12(8-18)22-15/h4-7,9,13H,1-3H3,(H,19,20,21)/t13-/m0/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-N-(5-cyano-1,3-thiazol-2-yl)-3,3-dimethylbutanamide?
(2S)-2-(4-chlorophenyl)-N-(5-cyano-1,3-thiazol-2-yl)-3,3-dimethylbutanamide has a molecular weight of 333.84 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)-N-(5-cyano-1,3-thiazol-2-yl)-3,3-dimethylbutanamide is sourced from PubChem (CID 46226290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).