N-{5-[2-(4-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}-2-(pyridin-4-ylsulfanyl)acetamide

• ChemBase ID: 553119
• Molecular Formular: C18H18N4O2S2
• Molecular Mass: 386.49112
• Monoisotopic Mass: 386.08711784
• SMILES: c1(sc(nn1)CCOc1ccc(cc1)C)NC(=O)CSc1ccncc1
• Canonical SMILES: O=C(Nc1nnc(s1)CCOc1ccc(cc1)C)CSc1ccncc1
• InChI: InChI=1S/C18H18N4O2S2/c1-13-2-4-14(5-3-13)24-11-8-17-21-22-18(26-17)20-16(23)12-25-15-6-9-19-10-7-15/h2-7,9-10H,8,11-12H2,1H3,(H,20,22,23)
• InChIKey: GZNVQQJJHOKZGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5-[2-(4-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}-2-(pyridin-4-ylsulfanyl)acetamide
• IUPAC Traditional name: N-{5-[2-(4-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}-2-(pyridin-4-ylsulfanyl)acetamide
• Synonyms: N-{5-[2-(4-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}-2-(pyridin-4-ylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.32847
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7325072
• LogD (pH = 7.4): 2.8324654
• Log P: 2.8344405
• Molar Refractivity: 106.1174 cm^3
• Polarizability: 39.54018 Å^3
• Polar Surface Area: 77.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.81
• LOG S: -4.41
• Polar Surface Area: 77.0 Å^2
• Rotatable Bonds: 8