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

• ChemBase ID: 241381
• Molecular Formular: C14H17N3OS
• Molecular Mass: 275.36928
• Monoisotopic Mass: 275.10923318
• SMILES: n1c(scc1c1ccc(NC(=O)C(C)(C)C)cc1)N
• Canonical SMILES: Nc1scc(n1)c1ccc(cc1)NC(=O)C(C)(C)C
• InChI: InChI=1S/C14H17N3OS/c1-14(2,3)12(18)16-10-6-4-9(5-7-10)11-8-19-13(15)17-11/h4-8H,1-3H3,(H2,15,17)(H,16,18)
• InChIKey: LSZIDHLVCNOFBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06368761
• PubChem SID: 164297291
• PubChem CID: 2446586

CALCULATED PROPERTIES

• Acid pKa: 13.58092
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5421388
• LogD (pH = 7.4): 3.5574853
• Log P: 3.5576851
• Molar Refractivity: 78.7697 cm^3
• Polarizability: 30.579735 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.761

Product Information

• Purity: 95%