1-{[4-(furan-2-yl)-1,3-thiazol-2-yl]methyl}piperazine

• ChemBase ID: 117450
• Molecular Formular: C12H15N3OS
• Molecular Mass: 249.332
• Monoisotopic Mass: 249.09358312
• SMILES: c1(nc(sc1)CN1CCNCC1)c1occc1
• Canonical SMILES: N1CCN(CC1)Cc1scc(n1)c1ccco1
• InChI: InChI=1S/C12H15N3OS/c1-2-11(16-7-1)10-9-17-12(14-10)8-15-5-3-13-4-6-15/h1-2,7,9,13H,3-6,8H2
• InChIKey: CFJMOAYDTVRJIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(furan-2-yl)-1,3-thiazol-2-yl]methyl}piperazine
• IUPAC Traditional name: 1-{[4-(furan-2-yl)-1,3-thiazol-2-yl]methyl}piperazine
• Synonyms: 1-{[4-(2-furyl)-1,3-thiazol-2-yl]methyl}piperazine

Database IDs

• MDL Number: MFCD12548427
• PubChem SID: 162102143
• PubChem CID: 33679611

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9137524
• LogD (pH = 7.4): -0.60064316
• Log P: 1.2039958
• Molar Refractivity: 67.0466 cm^3
• Polarizability: 27.463652 Å^3
• Polar Surface Area: 41.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.197

Product Information

• Purity: 95+%