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

• ChemBase ID: 271704
• Molecular Formular: C11H16Cl2N4OS
• Molecular Mass: 323.24194
• Monoisotopic Mass: 322.04218751
• SMILES: n1c(onc1CN1CCNCC1)c1sccc1.Cl.Cl
• Canonical SMILES: N1CCN(CC1)Cc1noc(n1)c1cccs1.Cl.Cl
• InChI: InChI=1S/C11H14N4OS.2ClH/c1-2-9(17-7-1)11-13-10(14-16-11)8-15-5-3-12-4-6-15;;/h1-2,7,12H,3-6,8H2;2*1H
• InChIKey: XBVFYWGXIRNZQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}piperazine dihydrochloride
• IUPAC Traditional name: 1-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}piperazine dihydrochloride
• Synonyms: 1-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}piperazine dihydrochloride

Database IDs

• MDL Number: MFCD18380605
• PubChem SID: 164327614
• PubChem CID: 50988266

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9006128
• LogD (pH = 7.4): -0.50093174
• Log P: 1.3063595
• Molar Refractivity: 77.4744 cm^3
• Polarizability: 25.940495 Å^3
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.222

Product Information

• Purity: 95%