2-(4-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-1-yl)-1,3-benzothiazole

• ChemBase ID: 845542
• Molecular Formular: C18H17N5OS2
• Molecular Mass: 383.49048
• Monoisotopic Mass: 383.08745219
• SMILES: c1(nc2c(s1)cccc2)N1CCN(Cc2nc(no2)c2sccc2)CC1
• Canonical SMILES: c1csc(c1)c1noc(n1)CN1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C18H17N5OS2/c1-2-5-14-13(4-1)19-18(26-14)23-9-7-22(8-10-23)12-16-20-17(21-24-16)15-6-3-11-25-15/h1-6,11H,7-10,12H2
• InChIKey: XOHFTWYUKYWYSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-1-yl)-1,3-benzothiazole
• IUPAC Traditional name: 2-(4-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-1-yl)-1,3-benzothiazole
• Synonyms: 2-(4-{[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]methyl}-1-piperazinyl)-1,3-benzothiazole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.87
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0
• Log P: 3.19

JChem

• Molar Refractivity: 113.9374 cm^3
• Polarizability: 40.414047 Å^3
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.9621377
• LogD (pH = 7.4): 4.478645
• Log P: 4.4914865