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

• ChemBase ID: 233045
• Molecular Formular: C18H21N3OS
• Molecular Mass: 327.44384
• Monoisotopic Mass: 327.14053331
• SMILES: c1(nc(cs1)c1ccc(cc1)CCCCCC)NC(=O)CC#N
• Canonical SMILES: CCCCCCc1ccc(cc1)c1csc(n1)NC(=O)CC#N
• InChI: InChI=1S/C18H21N3OS/c1-2-3-4-5-6-14-7-9-15(10-8-14)16-13-23-18(20-16)21-17(22)11-12-19/h7-10,13H,2-6,11H2,1H3,(H,20,21,22)
• InChIKey: UJOYETBRRMXPGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06654976
• PubChem SID: 164288955
• PubChem CID: 3772091

CALCULATED PROPERTIES

• Acid pKa: 8.918425
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.273351
• LogD (pH = 7.4): 5.260575
• Log P: 5.2735167
• Molar Refractivity: 93.7365 cm^3
• Polarizability: 36.593994 Å^3
• Polar Surface Area: 65.78 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.912

Product Information

• Purity: 95%