N-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-2-methylpropanamide

• ChemBase ID: 244858
• Molecular Formular: C13H15N3OS
• Molecular Mass: 261.3427
• Monoisotopic Mass: 261.09358312
• SMILES: n1c(scc1c1ccc(NC(=O)C(C)C)cc1)N
• Canonical SMILES: Nc1scc(n1)c1ccc(cc1)NC(=O)C(C)C
• InChI: InChI=1S/C13H15N3OS/c1-8(2)12(17)15-10-5-3-9(4-6-10)11-7-18-13(14)16-11/h3-8H,1-2H3,(H2,14,16)(H,15,17)
• InChIKey: CFHVOJFDCFPNCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06382881
• PubChem SID: 164300768
• PubChem CID: 2474357

CALCULATED PROPERTIES

• Acid pKa: 13.719626
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9861243
• LogD (pH = 7.4): 3.0014713
• Log P: 3.0016708
• Molar Refractivity: 74.2687 cm^3
• Polarizability: 28.737125 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.362

Product Information

• Purity: 95%