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

• ChemBase ID: 253543
• Molecular Formular: C13H17N3OS
• Molecular Mass: 263.35858
• Monoisotopic Mass: 263.10923318
• SMILES: n1c(oc(c1CN1CCNCC1)C)c1sccc1
• Canonical SMILES: Cc1oc(nc1CN1CCNCC1)c1cccs1
• InChI: InChI=1S/C13H17N3OS/c1-10-11(9-16-6-4-14-5-7-16)15-13(17-10)12-3-2-8-18-12/h2-3,8,14H,4-7,9H2,1H3
• InChIKey: ICFLFQHCMBWUIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperazine
• IUPAC Traditional name: 1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperazine
• Synonyms: 5-methyl-4-(piperazin-1-ylmethyl)-2-(thiophen-2-yl)-1,3-oxazole

Database IDs

• MDL Number: MFCD09040729
• PubChem SID: 164309453
• PubChem CID: 16228776

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7153722
• LogD (pH = 7.4): -0.40186477
• Log P: 1.4035571
• Molar Refractivity: 82.6845 cm^3
• Polarizability: 28.55115 Å^3
• Polar Surface Area: 41.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.996

Product Information

• Purity: 95%