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

• ChemBase ID: 246740
• Molecular Formular: C12H13N3OS
• Molecular Mass: 247.31612
• Monoisotopic Mass: 247.07793305
• SMILES: n1c(scc1c1ccc(CNC(=O)C)cc1)N
• Canonical SMILES: CC(=O)NCc1ccc(cc1)c1csc(n1)N
• InChI: InChI=1S/C12H13N3OS/c1-8(16)14-6-9-2-4-10(5-3-9)11-7-17-12(13)15-11/h2-5,7H,6H2,1H3,(H2,13,15)(H,14,16)
• InChIKey: HUMWJQXFZYEKTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655345
• PubChem SID: 164302650
• PubChem CID: 2560338

CALCULATED PROPERTIES

• Acid pKa: 15.537557
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4495665
• LogD (pH = 7.4): 1.4648547
• Log P: 1.4650533
• Molar Refractivity: 68.1215 cm^3
• Polarizability: 26.90404 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.135

Product Information

• Purity: 95%