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

• ChemBase ID: 241374
• Molecular Formular: C13H15N3OS
• Molecular Mass: 261.3427
• Monoisotopic Mass: 261.09358312
• SMILES: n1c(scc1c1ccc(NC(=O)CCC)cc1)N
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1)c1csc(n1)N
• InChI: InChI=1S/C13H15N3OS/c1-2-3-12(17)15-10-6-4-9(5-7-10)11-8-18-13(14)16-11/h4-8H,2-3H2,1H3,(H2,14,16)(H,15,17)
• InChIKey: GKOADFSLAGAFMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03301974
• PubChem SID: 164297284
• PubChem CID: 2446556

CALCULATED PROPERTIES

• Acid pKa: 13.851397
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8877065
• LogD (pH = 7.4): 2.9030535
• Log P: 2.9032533
• Molar Refractivity: 74.2952 cm^3
• Polarizability: 28.73714 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.582

Product Information

• Purity: 95%