1-{3-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]benzoyl}-4-ethylpiperazine

• ChemBase ID: 33519
• Molecular Formular: C16H19ClN4O2
• Molecular Mass: 334.80066
• Monoisotopic Mass: 334.11965355
• SMILES: n1c(noc1CCl)c1cc(C(=O)N2CCN(CC2)CC)ccc1
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1cccc(c1)c1noc(n1)CCl
• InChI: InChI=1S/C16H19ClN4O2/c1-2-20-6-8-21(9-7-20)16(22)13-5-3-4-12(10-13)15-18-14(11-17)23-19-15/h3-5,10H,2,6-9,11H2,1H3
• InChIKey: CIYGHNJXAPDTQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]benzoyl}-4-ethylpiperazine
• IUPAC Traditional name: 1-{3-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]benzoyl}-4-ethylpiperazine
• Synonyms: 1-{3-[5-(Chloromethyl)-1,2,4-oxadiazol-3-yl]-benzoyl}-4-ethylpiperazine

Database IDs

• MDL Number: MFCD12026839
• PubChem SID: 160996826
• PubChem CID: 25219258

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.81054556
• LogD (pH = 7.4): 2.2026558
• Log P: 2.360132
• Molar Refractivity: 100.9496 cm^3
• Polarizability: 34.086597 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false