(E)-3-(2-chlorophenyl)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylprop-2-enamide

C22H22ClN3O2 — CID 12004936

About (E)-3-(2-chlorophenyl)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylprop-2-enamide

(E)-3-(2-chlorophenyl)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylprop-2-enamide (PubChem CID 12004936) has the molecular formula C22H22ClN3O2 and a molecular weight of 395.89 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(2-chlorophenyl)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylprop-2-enamide
• PubChem CID: 12004936
• Molecular Formula: C22H22ClN3O2
• Molecular Weight: 395.89 g/mol
• Exact Mass: 395.14
• IUPAC Name: (E)-3-(2-chlorophenyl)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylprop-2-enamide
• SMILES: Cc1cccc(-c2noc(CN(C(=O)/C=C/c3ccccc3Cl)C(C)C)n2)c1
• InChI: InChI=1S/C22H22ClN3O2/c1-15(2)26(21(27)12-11-17-8-4-5-10-19(17)23)14-20-24-22(25-28-20)18-9-6-7-16(3)13-18/h4-13,15H,14H2,1-3H3/b12-11+
• InChIKey: AATCEPCJGAEHLZ-VAWYXSNFSA-N
• XLogP: 5.15
• TPSA: 59.23 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.89
LogP ≤ 5	5.15
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)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylprop-2-enamide?

The IUPAC name of (E)-3-(2-chlorophenyl)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylprop-2-enamide (CID 12004936) is (E)-3-(2-chlorophenyl)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylprop-2-enamide.

What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylprop-2-enamide?

The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylprop-2-enamide is Cc1cccc(-c2noc(CN(C(=O)/C=C/c3ccccc3Cl)C(C)C)n2)c1.

What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylprop-2-enamide?

The InChIKey is AATCEPCJGAEHLZ-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H22ClN3O2/c1-15(2)26(21(27)12-11-17-8-4-5-10-19(17)23)14-20-24-22(25-28-20)18-9-6-7-16(3)13-18/h4-13,15H,14H2,1-3H3/b12-11+.

What are the key properties of (E)-3-(2-chlorophenyl)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylprop-2-enamide?

(E)-3-(2-chlorophenyl)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylprop-2-enamide has a molecular weight of 395.89 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(2-chlorophenyl)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 12004936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).