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

• ChemBase ID: 693651
• Molecular Formular: C14H15N5OS
• Molecular Mass: 301.3668
• Monoisotopic Mass: 301.09973113
• SMILES: c1(nsc2c1cccc2)N1CCN(c2oc(nn2)C)CC1
• Canonical SMILES: Cc1nnc(o1)N1CCN(CC1)c1nsc2c1cccc2
• InChI: InChI=1S/C14H15N5OS/c1-10-15-16-14(20-10)19-8-6-18(7-9-19)13-11-4-2-3-5-12(11)21-17-13/h2-5H,6-9H2,1H3
• InChIKey: GRVULEMNTAVZLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]-1,2-benzothiazole
• IUPAC Traditional name: 3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]-1,2-benzothiazole
• Synonyms: 3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]-1,2-benzisothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2673023
• LogD (pH = 7.4): 2.2679298
• Log P: 2.2679377
• Molar Refractivity: 84.3636 cm^3
• Polarizability: 31.009924 Å^3
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.82
• LOG S: -3.25
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 2