4-ethyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-amine

• ChemBase ID: 35949
• Molecular Formular: C13H12N4OS
• Molecular Mass: 272.32558
• Monoisotopic Mass: 272.07318202
• SMILES: c1ccc(cc1)c1noc(n1)c1sc(nc1CC)N
• Canonical SMILES: CCc1nc(sc1c1onc(n1)c1ccccc1)N
• InChI: InChI=1S/C13H12N4OS/c1-2-9-10(19-13(14)15-9)12-16-11(17-18-12)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,14,15)
• InChIKey: ZFIKXFQTLDLNOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-ethyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-amine
• Synonyms: 4-Ethyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD09037137
• PubChem SID: 160999256
• PubChem CID: 23010419

CALCULATED PROPERTIES

• Acid pKa: 15.412619
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4423263
• LogD (pH = 7.4): 3.4434135
• Log P: 3.4434273
• Molar Refractivity: 95.5714 cm^3
• Polarizability: 28.529835 Å^3
• Polar Surface Area: 77.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false