N-{2-[4-(2-amino-1,3-thiazol-4-yl)phenyl]ethyl}acetamide

• ChemBase ID: 244862
• Molecular Formular: C13H15N3OS
• Molecular Mass: 261.3427
• Monoisotopic Mass: 261.09358312
• SMILES: n1c(scc1c1ccc(cc1)CCNC(=O)C)N
• Canonical SMILES: CC(=O)NCCc1ccc(cc1)c1csc(n1)N
• InChI: InChI=1S/C13H15N3OS/c1-9(17)15-7-6-10-2-4-11(5-3-10)12-8-18-13(14)16-12/h2-5,8H,6-7H2,1H3,(H2,14,16)(H,15,17)
• InChIKey: KKAVKGNRQLTMQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[4-(2-amino-1,3-thiazol-4-yl)phenyl]ethyl}acetamide
• IUPAC Traditional name: N-{2-[4-(2-amino-1,3-thiazol-4-yl)phenyl]ethyl}acetamide
• Synonyms: N-{2-[4-(2-amino-1,3-thiazol-4-yl)phenyl]ethyl}acetamide

Database IDs

• MDL Number: MFCD06382880
• PubChem SID: 164300772
• PubChem CID: 2474355

CALCULATED PROPERTIES

• Acid pKa: 15.644365
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7382269
• LogD (pH = 7.4): 1.753516
• Log P: 1.7537146
• Molar Refractivity: 72.8765 cm^3
• Polarizability: 28.748146 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 1.204

Product Information

• Purity: 95%