N-(2,6-dichloropyridin-3-yl)-2-{[5-(pyrazin-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl}acetamide

• ChemBase ID: 86787
• Molecular Formular: C13H8Cl2N6OS2
• Molecular Mass: 399.27822
• Monoisotopic Mass: 397.95780627
• SMILES: s1c(nnc1SCC(=O)Nc1c(nc(cc1)Cl)Cl)c1nccnc1
• Canonical SMILES: O=C(Nc1ccc(nc1Cl)Cl)CSc1nnc(s1)c1cnccn1
• InChI: InChI=1S/C13H8Cl2N6OS2/c14-9-2-1-7(11(15)19-9)18-10(22)6-23-13-21-20-12(24-13)8-5-16-3-4-17-8/h1-5H,6H2,(H,18,22)
• InChIKey: NUZHFXQBYUBNMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,6-dichloropyridin-3-yl)-2-{[5-(pyrazin-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl}acetamide
• IUPAC Traditional name: N-(2,6-dichloropyridin-3-yl)-2-{[5-(pyrazin-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl}acetamide
• Synonyms: N1-(2,6-dichloro-3-pyridyl)-2-[(5-pyrazin-2-yl-1,3,4-thiadiazol-2-yl)thio]acetamide

Database IDs

• MDL Number: MFCD00833182
• PubChem SID: 162073903
• PubChem CID: 2800245

CALCULATED PROPERTIES

• Acid pKa: 11.563978
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.0677564
• LogD (pH = 7.4): 2.067729
• Log P: 2.0677574
• Molar Refractivity: 108.122 cm^3
• Polarizability: 36.458298 Å^3
• Polar Surface Area: 93.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true