2-cyano-N-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]acetamide

• ChemBase ID: 233943
• Molecular Formular: C18H19N3OS
• Molecular Mass: 325.42796
• Monoisotopic Mass: 325.12488324
• SMILES: c1(nc(cs1)c1ccc(cc1)C1CCCCC1)NC(=O)CC#N
• Canonical SMILES: N#CCC(=O)Nc1scc(n1)c1ccc(cc1)C1CCCCC1
• InChI: InChI=1S/C18H19N3OS/c19-11-10-17(22)21-18-20-16(12-23-18)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h6-9,12-13H,1-5,10H2,(H,20,21,22)
• InChIKey: CZTPQGAFWSPAST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]acetamide
• IUPAC Traditional name: 2-cyano-N-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]acetamide
• Synonyms: 2-cyano-N-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]acetamide

Database IDs

• MDL Number: MFCD06335075
• PubChem SID: 164289853
• PubChem CID: 2114023

CALCULATED PROPERTIES

• Acid pKa: 8.918425
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.652076
• LogD (pH = 7.4): 4.6392994
• Log P: 4.652241
• Molar Refractivity: 91.8819 cm^3
• Polarizability: 35.862457 Å^3
• Polar Surface Area: 65.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.388

Product Information

• Purity: 95%