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

• ChemBase ID: 252938
• Molecular Formular: C11H15ClN4OS
• Molecular Mass: 286.781
• Monoisotopic Mass: 286.0655098
• SMILES: n1c(noc1CN1CCNCC1)c1cscc1.Cl
• Canonical SMILES: N1CCN(CC1)Cc1onc(n1)c1cscc1.Cl
• InChI: InChI=1S/C11H14N4OS.ClH/c1-6-17-8-9(1)11-13-10(16-14-11)7-15-4-2-12-3-5-15;/h1,6,8,12H,2-5,7H2;1H
• InChIKey: SLIFVZOEWYCCMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08692019
• PubChem SID: 164308848
• PubChem CID: 16391432

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8049043
• LogD (pH = 7.4): -0.4043717
• Log P: 1.4042295
• Molar Refractivity: 77.8161 cm^3
• Polarizability: 25.93009 Å^3
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.012

Product Information

• Purity: 95%
• Salt Data: HCl