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

• ChemBase ID: 257993
• Molecular Formular: C13H20Cl2N4OS
• Molecular Mass: 351.2951
• Monoisotopic Mass: 350.07348764
• SMILES: c1(nc(on1)CCCN1CCNCC1)c1sccc1.Cl.Cl
• Canonical SMILES: N1CCN(CC1)CCCc1onc(n1)c1cccs1.Cl.Cl
• InChI: InChI=1S/C13H18N4OS.2ClH/c1(7-17-8-5-14-6-9-17)4-12-15-13(16-18-12)11-3-2-10-19-11;;/h2-3,10,14H,1,4-9H2;2*1H
• InChIKey: BQBBDYVPHSOMQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11505589
• PubChem SID: 164313903
• PubChem CID: 43810735

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5047932
• LogD (pH = 7.4): -0.08214851
• Log P: 1.7714394
• Molar Refractivity: 87.0546 cm^3
• Polarizability: 29.534466 Å^3
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 - 225°C
• Hydrophobicity(logP): 1.585

Product Information

• Purity: 95%