5-(1-benzylpiperidin-4-yl)-2,3-dihydro-1,3,4-oxadiazole-2-thione hydrochloride

• ChemBase ID: 799876
• Molecular Formular: C14H18ClN3OS
• Molecular Mass: 311.83022
• Monoisotopic Mass: 311.08591089
• SMILES: Cl.o1c(=S)[nH]nc1C1CCN(CC1)Cc1ccccc1
• Canonical SMILES: S=c1[nH]nc(o1)C1CCN(CC1)Cc1ccccc1.Cl
• InChI: InChI=1S/C14H17N3OS.ClH/c19-14-16-15-13(18-14)12-6-8-17(9-7-12)10-11-4-2-1-3-5-11;/h1-5,12H,6-10H2,(H,16,19);1H
• InChIKey: ONQBJMKKMLTHFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-benzylpiperidin-4-yl)-2,3-dihydro-1,3,4-oxadiazole-2-thione hydrochloride
• IUPAC Traditional name: 5-(1-benzylpiperidin-4-yl)-3H-1,3,4-oxadiazole-2-thione hydrochloride
• Synonyms: 5-(1-benzylpiperidin-4-yl)-1,3,4-oxadiazole-2(3H)-thione hydrochloride

Database IDs

• CAS Number: 1211592-81-2

CALCULATED PROPERTIES

• Acid pKa: 6.5429235
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6348433
• LogD (pH = 7.4): 1.6772413
• Log P: 1.5822089
• Molar Refractivity: 79.5456 cm^3
• Polarizability: 31.147356 Å^3
• Polar Surface Area: 36.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%