N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 749747
• Molecular Formular: C18H23N7O2S
• Molecular Mass: 401.48592
• Monoisotopic Mass: 401.16339401
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCCCc1sc(nn1)N)c2)N1CCOCC1
• Canonical SMILES: Nc1nnc(s1)CCCNC(=O)c1ccc2c(c1)nc(n2C)N1CCOCC1
• InChI: InChI=1S/C18H23N7O2S/c1-24-14-5-4-12(11-13(14)21-18(24)25-7-9-27-10-8-25)16(26)20-6-2-3-15-22-23-17(19)28-15/h4-5,11H,2-3,6-10H2,1H3,(H2,19,23)(H,20,26)
• InChIKey: UBMIMIRLXSDNCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-1-methyl-2-(morpholin-4-yl)-1,3-benzodiazole-5-carboxamide
• Synonyms: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-1-methyl-2-(4-morpholinyl)-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.059389
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.9275971
• LogD (pH = 7.4): 1.082552
• Log P: 1.0849735
• Molar Refractivity: 109.7156 cm^3
• Polarizability: 40.912876 Å^3
• Polar Surface Area: 111.19 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 2
• Log P: 0.44
• LOG S: -2.5
• Polar Surface Area: 111.19 Å^2