2-chloro-N-hexyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide

• ChemBase ID: 234447
• Molecular Formular: C17H21ClN2OS
• Molecular Mass: 336.87944
• Monoisotopic Mass: 336.10631198
• SMILES: c1(nc(cs1)c1ccccc1)N(C(=O)CCl)CCCCCC
• Canonical SMILES: CCCCCCN(c1scc(n1)c1ccccc1)C(=O)CCl
• InChI: InChI=1S/C17H21ClN2OS/c1-2-3-4-8-11-20(16(21)12-18)17-19-15(13-22-17)14-9-6-5-7-10-14/h5-7,9-10,13H,2-4,8,11-12H2,1H3
• InChIKey: ZYFQXKBJJKCXIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-hexyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-hexyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
• Synonyms: 2-chloro-N-hexyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide

Database IDs

• MDL Number: MFCD05270005
• PubChem SID: 164290357
• PubChem CID: 2103123

CALCULATED PROPERTIES

• Acid pKa: 16.467463
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.201521
• LogD (pH = 7.4): 5.201521
• Log P: 5.201521
• Molar Refractivity: 91.3116 cm^3
• Polarizability: 36.804832 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.292

Product Information

• Purity: 95%