N-[(2-methoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)-1,2,3-thiadiazole-4-carboxamide

• ChemBase ID: 586467
• Molecular Formular: C17H16N4O2S
• Molecular Mass: 340.39954
• Monoisotopic Mass: 340.09939677
• SMILES: c1(C(=O)N(Cc2c(OC)cccc2)Cc2cnccc2)nnsc1
• Canonical SMILES: COc1ccccc1CN(C(=O)c1nnsc1)Cc1cccnc1
• InChI: InChI=1S/C17H16N4O2S/c1-23-16-7-3-2-6-14(16)11-21(10-13-5-4-8-18-9-13)17(22)15-12-24-20-19-15/h2-9,12H,10-11H2,1H3
• InChIKey: SKBGWQVCAFHRHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-methoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)-1,2,3-thiadiazole-4-carboxamide
• IUPAC Traditional name: N-[(2-methoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)-1,2,3-thiadiazole-4-carboxamide
• Synonyms: N-(2-methoxybenzyl)-N-(pyridin-3-ylmethyl)-1,2,3-thiadiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.247178
• LogD (pH = 7.4): 2.3184195
• Log P: 2.3194287
• Molar Refractivity: 92.3873 cm^3
• Polarizability: 34.61871 Å^3
• Polar Surface Area: 68.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.94
• LOG S: -1.18
• Polar Surface Area: 68.21 Å^2
• Rotatable Bonds: 6