2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[3-(1H-1,3-benzodiazol-2-yl)propyl]acetamide

• ChemBase ID: 395158
• Molecular Formular: C14H16N6OS2
• Molecular Mass: 348.44644
• Monoisotopic Mass: 348.08270116
• SMILES: s1c(nnc1N)SCC(=O)NCCCc1nc2c([nH]1)cccc2
• Canonical SMILES: O=C(CSc1nnc(s1)N)NCCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C14H16N6OS2/c15-13-19-20-14(23-13)22-8-12(21)16-7-3-6-11-17-9-4-1-2-5-10(9)18-11/h1-2,4-5H,3,6-8H2,(H2,15,19)(H,16,21)(H,17,18)
• InChIKey: MJDPIYZKWONOJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[3-(1H-1,3-benzodiazol-2-yl)propyl]acetamide
• IUPAC Traditional name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[3-(1H-1,3-benzodiazol-2-yl)propyl]acetamide
• Synonyms: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-[3-(1H-benzimidazol-2-yl)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.832837
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.8714564
• LogD (pH = 7.4): 1.1049483
• Log P: 1.1090376
• Molar Refractivity: 93.0507 cm^3
• Polarizability: 35.798084 Å^3
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.68
• LOG S: -2.32
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 7