4-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]benzamide

• ChemBase ID: 816708
• Molecular Formular: C16H13N3OS
• Molecular Mass: 295.35892
• Monoisotopic Mass: 295.07793305
• SMILES: c1(nnc(s1)C)c1cc(c2ccc(C(=O)N)cc2)ccc1
• Canonical SMILES: Cc1nnc(s1)c1cccc(c1)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C16H13N3OS/c1-10-18-19-16(21-10)14-4-2-3-13(9-14)11-5-7-12(8-6-11)15(17)20/h2-9H,1H3,(H2,17,20)
• InChIKey: UTRIYABHAUNRAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]benzamide
• IUPAC Traditional name: 4-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]benzamide
• Synonyms: 3'-(5-methyl-1,3,4-thiadiazol-2-yl)biphenyl-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.457526
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3939853
• LogD (pH = 7.4): 2.3939924
• Log P: 2.3939924
• Molar Refractivity: 95.1461 cm^3
• Polarizability: 33.06008 Å^3
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.24
• LOG S: -3.27
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 3