5-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]-1,3-benzothiazol-2-amine

• ChemBase ID: 753894
• Molecular Formular: C14H9N5OS
• Molecular Mass: 295.31916
• Monoisotopic Mass: 295.05278093
• SMILES: n1c(noc1c1cc2nc(sc2cc1)N)c1ccncc1
• Canonical SMILES: Nc1sc2c(n1)cc(cc2)c1onc(n1)c1ccncc1
• InChI: InChI=1S/C14H9N5OS/c15-14-17-10-7-9(1-2-11(10)21-14)13-18-12(19-20-13)8-3-5-16-6-4-8/h1-7H,(H2,15,17)
• InChIKey: QDUNDYQDXUVXEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 5-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]-1,3-benzothiazol-2-amine
• Synonyms: 5-[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]-1,3-benzothiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.34425
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9486392
• LogD (pH = 7.4): 2.9665127
• Log P: 2.9667456
• Molar Refractivity: 100.2743 cm^3
• Polarizability: 31.523901 Å^3
• Polar Surface Area: 90.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.97
• LOG S: -3.04
• Polar Surface Area: 90.72 Å^2
• Rotatable Bonds: 2