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

• ChemBase ID: 701005
• Molecular Formular: C13H17N5OS2
• Molecular Mass: 323.43698
• Monoisotopic Mass: 323.08745219
• SMILES: c1(sc(nn1)SCC)NC(=O)CNCCc1ncccc1
• Canonical SMILES: CCSc1nnc(s1)NC(=O)CNCCc1ccccn1
• InChI: InChI=1S/C13H17N5OS2/c1-2-20-13-18-17-12(21-13)16-11(19)9-14-8-6-10-5-3-4-7-15-10/h3-5,7,14H,2,6,8-9H2,1H3,(H,16,17,19)
• InChIKey: BOHUDRIWMINIKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-{[2-(pyridin-2-yl)ethyl]amino}acetamide
• IUPAC Traditional name: N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-{[2-(pyridin-2-yl)ethyl]amino}acetamide
• Synonyms: N-[5-(ethylthio)-1,3,4-thiadiazol-2-yl]-2-[(2-pyridin-2-ylethyl)amino]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.260377
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.95236564
• LogD (pH = 7.4): 0.7914826
• Log P: 1.5694853
• Molar Refractivity: 87.5227 cm^3
• Polarizability: 32.765057 Å^3
• Polar Surface Area: 79.8 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: 0.92
• LOG S: -1.05
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 8