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

• ChemBase ID: 248979
• Molecular Formular: C15H19N3OS
• Molecular Mass: 289.39586
• Monoisotopic Mass: 289.12488324
• SMILES: n1c(scc1c1ccc(cc1)CCC(NC(=O)C)C)N
• Canonical SMILES: CC(NC(=O)C)CCc1ccc(cc1)c1csc(n1)N
• InChI: InChI=1S/C15H19N3OS/c1-10(17-11(2)19)3-4-12-5-7-13(8-6-12)14-9-20-15(16)18-14/h5-10H,3-4H2,1-2H3,(H2,16,18)(H,17,19)
• InChIKey: UMRUUPHABGOWJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655602
• PubChem SID: 164304889
• PubChem CID: 4962169

CALCULATED PROPERTIES

• Acid pKa: 15.716849
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5993702
• LogD (pH = 7.4): 2.6146595
• Log P: 2.6148582
• Molar Refractivity: 81.8963 cm^3
• Polarizability: 32.434086 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.892

Product Information

• Purity: 95%