N,4-dimethyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3-thiadiazole-5-carboxamide

• ChemBase ID: 628397
• Molecular Formular: C13H12N6O2S
• Molecular Mass: 316.33838
• Monoisotopic Mass: 316.07424465
• SMILES: c1(C(=O)N(Cc2nc(no2)c2cnccc2)C)c(nns1)C
• Canonical SMILES: CN(C(=O)c1snnc1C)Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C13H12N6O2S/c1-8-11(22-18-16-8)13(20)19(2)7-10-15-12(17-21-10)9-4-3-5-14-6-9/h3-6H,7H2,1-2H3
• InChIKey: VMUDMPCPCWPEMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,4-dimethyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3-thiadiazole-5-carboxamide
• IUPAC Traditional name: N,4-dimethyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3-thiadiazole-5-carboxamide
• Synonyms: N,4-dimethyl-N-{[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3-thiadiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.74504673
• LogD (pH = 7.4): 0.7507495
• Log P: 0.75082284
• Molar Refractivity: 91.4133 cm^3
• Polarizability: 29.766998 Å^3
• Polar Surface Area: 97.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.59
• LOG S: -2.01
• Polar Surface Area: 97.9 Å^2
• Rotatable Bonds: 4