N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-[2-(pyridin-2-yl)pyrrolidin-1-yl]acetamide

• ChemBase ID: 702667
• Molecular Formular: C15H19N5OS2
• Molecular Mass: 349.47426
• Monoisotopic Mass: 349.10310225
• SMILES: c1(sc(nn1)SCC)NC(=O)CN1C(c2ncccc2)CCC1
• Canonical SMILES: CCSc1nnc(s1)NC(=O)CN1CCCC1c1ccccn1
• InChI: InChI=1S/C15H19N5OS2/c1-2-22-15-19-18-14(23-15)17-13(21)10-20-9-5-7-12(20)11-6-3-4-8-16-11/h3-4,6,8,12H,2,5,7,9-10H2,1H3,(H,17,18,21)
• InChIKey: ZQHOLXWBSLASTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-[2-(pyridin-2-yl)pyrrolidin-1-yl]acetamide
• IUPAC Traditional name: N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-[2-(pyridin-2-yl)pyrrolidin-1-yl]acetamide
• Synonyms: N-[5-(ethylthio)-1,3,4-thiadiazol-2-yl]-2-(2-pyridin-2-ylpyrrolidin-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.2507925
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1688395
• LogD (pH = 7.4): 2.33018
• Log P: 2.3332741
• Molar Refractivity: 95.4043 cm^3
• Polarizability: 35.786316 Å^3
• Polar Surface Area: 71.01 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: 1.74
• LOG S: -1.93
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 6