2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-{2-[(pyridin-3-yl)amino]ethyl}acetamide

• ChemBase ID: 416796
• Molecular Formular: C12H15N5OS2
• Molecular Mass: 309.4104
• Monoisotopic Mass: 309.07180213
• SMILES: s1c(nnc1C)SCC(=O)NCCNc1cnccc1
• Canonical SMILES: O=C(CSc1nnc(s1)C)NCCNc1cccnc1
• InChI: InChI=1S/C12H15N5OS2/c1-9-16-17-12(20-9)19-8-11(18)15-6-5-14-10-3-2-4-13-7-10/h2-4,7,14H,5-6,8H2,1H3,(H,15,18)
• InChIKey: CULTYWLFVIQTAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.470672
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.45245767
• LogD (pH = 7.4): -0.18134922
• Log P: -0.17596678
• Molar Refractivity: 83.1391 cm^3
• Polarizability: 30.55768 Å^3
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.53
• LOG S: -1.91
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 7