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

• ChemBase ID: 490411
• Molecular Formular: C15H18N6OS2
• Molecular Mass: 362.47302
• Monoisotopic Mass: 362.09835123
• SMILES: c1(nc2c(n1CC)cccc2)CCNC(=O)CSc1sc(nn1)N
• Canonical SMILES: CCn1c(CCNC(=O)CSc2nnc(s2)N)nc2c1cccc2
• InChI: InChI=1S/C15H18N6OS2/c1-2-21-11-6-4-3-5-10(11)18-12(21)7-8-17-13(22)9-23-15-20-19-14(16)24-15/h3-6H,2,7-9H2,1H3,(H2,16,19)(H,17,22)
• InChIKey: MUSMPVPMMREUTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.30143
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2337713
• LogD (pH = 7.4): 1.3982562
• Log P: 1.4008604
• Molar Refractivity: 97.941 cm^3
• Polarizability: 37.5555 Å^3
• Polar Surface Area: 98.72 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: 0.85
• LOG S: -2.57
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 7