2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(3,5-dimethoxyphenyl)ethyl]acetamide

• ChemBase ID: 727879
• Molecular Formular: C14H18N4O3S2
• Molecular Mass: 354.44772
• Monoisotopic Mass: 354.08203246
• SMILES: s1c(nnc1N)SCC(=O)NCCc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)CSc2nnc(s2)N)cc(c1)OC
• InChI: InChI=1S/C14H18N4O3S2/c1-20-10-5-9(6-11(7-10)21-2)3-4-16-12(19)8-22-14-18-17-13(15)23-14/h5-7H,3-4,8H2,1-2H3,(H2,15,17)(H,16,19)
• InChIKey: RJRUVVJLEQANKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(3,5-dimethoxyphenyl)ethyl]acetamide
• IUPAC Traditional name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(3,5-dimethoxyphenyl)ethyl]acetamide
• Synonyms: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-[2-(3,5-dimethoxyphenyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.185623
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.1972561
• LogD (pH = 7.4): 1.1972576
• Log P: 1.1972578
• Molar Refractivity: 93.0402 cm^3
• Polarizability: 34.746975 Å^3
• Polar Surface Area: 99.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.89
• LOG S: -2.54
• Polar Surface Area: 99.36 Å^2
• Rotatable Bonds: 8