N-(3-benzamido-4-methoxyphenyl)-1,2,3-thiadiazole-4-carboxamide

• ChemBase ID: 535773
• Molecular Formular: C17H14N4O3S
• Molecular Mass: 354.38306
• Monoisotopic Mass: 354.07866133
• SMILES: c1(C(=O)Nc2cc(NC(=O)c3ccccc3)c(cc2)OC)nnsc1
• Canonical SMILES: COc1ccc(cc1NC(=O)c1ccccc1)NC(=O)c1csnn1
• InChI: InChI=1S/C17H14N4O3S/c1-24-15-8-7-12(18-17(23)14-10-25-21-20-14)9-13(15)19-16(22)11-5-3-2-4-6-11/h2-10H,1H3,(H,18,23)(H,19,22)
• InChIKey: MXGDAZYLFMVKER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-benzamido-4-methoxyphenyl)-1,2,3-thiadiazole-4-carboxamide
• IUPAC Traditional name: N-(3-benzamido-4-methoxyphenyl)-1,2,3-thiadiazole-4-carboxamide
• Synonyms: N-[3-(benzoylamino)-4-methoxyphenyl]-1,2,3-thiadiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.225461
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9739242
• LogD (pH = 7.4): 2.9733157
• Log P: 2.973932
• Molar Refractivity: 97.5142 cm^3
• Polarizability: 35.066452 Å^3
• Polar Surface Area: 93.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.99
• LOG S: -2.63
• Polar Surface Area: 93.21 Å^2
• Rotatable Bonds: 5