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

• ChemBase ID: 539315
• Molecular Formular: C15H18N6O2S
• Molecular Mass: 346.40742
• Monoisotopic Mass: 346.12119485
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)NCCCc1sc(nn1)N
• Canonical SMILES: O=C(CCn1c(=O)[nH]c2c1cccc2)NCCCc1nnc(s1)N
• InChI: InChI=1S/C15H18N6O2S/c16-14-20-19-13(24-14)6-3-8-17-12(22)7-9-21-11-5-2-1-4-10(11)18-15(21)23/h1-2,4-5H,3,6-9H2,(H2,16,20)(H,17,22)(H,18,23)
• InChIKey: CVSLJJBKLIRFJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.886188
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.27581787
• LogD (pH = 7.4): 0.2758205
• Log P: 0.2758219
• Molar Refractivity: 93.5125 cm^3
• Polarizability: 33.757935 Å^3
• Polar Surface Area: 113.24 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: 0.05
• LOG S: -3.08
• Polar Surface Area: 118.69 Å^2
• Rotatable Bonds: 7