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

• ChemBase ID: 250813
• Molecular Formular: C13H15N3OS
• Molecular Mass: 261.3427
• Monoisotopic Mass: 261.09358312
• SMILES: n1c(scc1c1ccc(C(NC(=O)C)C)cc1)N
• Canonical SMILES: CC(=O)NC(c1ccc(cc1)c1csc(n1)N)C
• InChI: InChI=1S/C13H15N3OS/c1-8(15-9(2)17)10-3-5-11(6-4-10)12-7-18-13(14)16-12/h3-8H,1-2H3,(H2,14,16)(H,15,17)
• InChIKey: PIUIOPXUSXKZAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07687990
• PubChem SID: 164306723
• PubChem CID: 16226814

CALCULATED PROPERTIES

• Acid pKa: 15.50005
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8661417
• LogD (pH = 7.4): 1.8814298
• Log P: 1.8816284
• Molar Refractivity: 72.5403 cm^3
• Polarizability: 28.745716 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227°C
• Hydrophobicity(logP): 1.444

Product Information

• Purity: 95%