(E)-3-(2-chlorophenyl)-1-[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]prop-2-en-1-one

C24H24ClN3O2 — CID 91628655

About (E)-3-(2-chlorophenyl)-1-[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]prop-2-en-1-one

(E)-3-(2-chlorophenyl)-1-[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 91628655) has the molecular formula C24H24ClN3O2 and a molecular weight of 421.93 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-1-[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-(2-chlorophenyl)-1-[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 91628655
• Molecular Formula: C24H24ClN3O2
• Molecular Weight: 421.93 g/mol
• Exact Mass: 421.16
• IUPAC Name: (E)-3-(2-chlorophenyl)-1-[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]prop-2-en-1-one
• SMILES: Cc1ccccc1-c1noc(CC2CCCN(C(=O)/C=C/c3ccccc3Cl)C2)n1
• InChI: InChI=1S/C24H24ClN3O2/c1-17-7-2-4-10-20(17)24-26-22(30-27-24)15-18-8-6-14-28(16-18)23(29)13-12-19-9-3-5-11-21(19)25/h2-5,7,9-13,18H,6,8,14-16H2,1H3/b13-12+
• InChIKey: WLCRVSLQIWZELE-OUKQBFOZSA-N
• XLogP: 5.19
• TPSA: 59.23 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.93
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-1-[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-(2-chlorophenyl)-1-[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]prop-2-en-1-one (CID 91628655) is (E)-3-(2-chlorophenyl)-1-[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-(2-chlorophenyl)-1-[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for (E)-3-(2-chlorophenyl)-1-[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]prop-2-en-1-one is Cc1ccccc1-c1noc(CC2CCCN(C(=O)/C=C/c3ccccc3Cl)C2)n1.

What is the InChIKey of (E)-3-(2-chlorophenyl)-1-[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is WLCRVSLQIWZELE-OUKQBFOZSA-N. The full InChI is InChI=1S/C24H24ClN3O2/c1-17-7-2-4-10-20(17)24-26-22(30-27-24)15-18-8-6-14-28(16-18)23(29)13-12-19-9-3-5-11-21(19)25/h2-5,7,9-13,18H,6,8,14-16H2,1H3/b13-12+.

What are the key properties of (E)-3-(2-chlorophenyl)-1-[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]prop-2-en-1-one?

(E)-3-(2-chlorophenyl)-1-[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 421.93 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(2-chlorophenyl)-1-[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 91628655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).