N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 500390
• Molecular Formular: C14H15N3O3S2
• Molecular Mass: 337.4172
• Monoisotopic Mass: 337.05548336
• SMILES: s1c(nnc1C)SCCCNC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C14H15N3O3S2/c1-9-16-17-14(22-9)21-6-2-5-15-13(18)10-3-4-11-12(7-10)20-8-19-11/h3-4,7H,2,5-6,8H2,1H3,(H,15,18)
• InChIKey: OQPNFFDAMXRREN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.620218
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6392735
• LogD (pH = 7.4): 1.6392761
• Log P: 1.6392763
• Molar Refractivity: 86.8077 cm^3
• Polarizability: 32.5949 Å^3
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.42
• LOG S: -2.87
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 6