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

• ChemBase ID: 249234
• Molecular Formular: C14H17N3OS
• Molecular Mass: 275.36928
• Monoisotopic Mass: 275.10923318
• SMILES: n1c(scc1c1ccc(NC(=O)CC(C)C)cc1)N
• Canonical SMILES: CC(CC(=O)Nc1ccc(cc1)c1csc(n1)N)C
• InChI: InChI=1S/C14H17N3OS/c1-9(2)7-13(18)16-11-5-3-10(4-6-11)12-8-19-14(15)17-12/h3-6,8-9H,7H2,1-2H3,(H2,15,17)(H,16,18)
• InChIKey: LHQHVAZVWMPTRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05511014
• PubChem SID: 164305144
• PubChem CID: 4962210

CALCULATED PROPERTIES

• Acid pKa: 13.839263
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1747255
• LogD (pH = 7.4): 3.1900728
• Log P: 3.1902723
• Molar Refractivity: 78.8438 cm^3
• Polarizability: 30.579765 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.981

Product Information

• Purity: 95%