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

• ChemBase ID: 827373
• Molecular Formular: C14H16N6OS
• Molecular Mass: 316.38144
• Monoisotopic Mass: 316.11063016
• SMILES: n1(cnc2c1cccc2)C(C(=O)NCCc1sc(nn1)N)C
• Canonical SMILES: O=C(C(n1cnc2c1cccc2)C)NCCc1nnc(s1)N
• InChI: InChI=1S/C14H16N6OS/c1-9(20-8-17-10-4-2-3-5-11(10)20)13(21)16-7-6-12-18-19-14(15)22-12/h2-5,8-9H,6-7H2,1H3,(H2,15,19)(H,16,21)
• InChIKey: GVXGLZXFKKWTBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.061107
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.34688467
• LogD (pH = 7.4): 0.6065785
• Log P: 0.6116835
• Molar Refractivity: 85.3065 cm^3
• Polarizability: 32.713356 Å^3
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.59
• LOG S: -2.01
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 5