N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenyl)sulfanyl-N-prop-2-enylacetamide

C21H20ClN3O2S — CID 8894556

About N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenyl)sulfanyl-N-prop-2-enylacetamide

N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenyl)sulfanyl-N-prop-2-enylacetamide (PubChem CID 8894556) has the molecular formula C21H20ClN3O2S and a molecular weight of 413.93 g/mol. Its IUPAC name is N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenyl)sulfanyl-N-prop-2-enylacetamide.

Molecular Properties

• Compound Name: N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenyl)sulfanyl-N-prop-2-enylacetamide
• PubChem CID: 8894556
• Molecular Formula: C21H20ClN3O2S
• Molecular Weight: 413.93 g/mol
• Exact Mass: 413.10
• IUPAC Name: N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenyl)sulfanyl-N-prop-2-enylacetamide
• SMILES: C=CCN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)CSc1ccc(C)cc1
• InChI: InChI=1S/C21H20ClN3O2S/c1-3-12-25(20(26)14-28-18-10-4-15(2)5-11-18)13-19-23-21(24-27-19)16-6-8-17(22)9-7-16/h3-11H,1,12-14H2,2H3
• InChIKey: AYWIOLGZAMQNMT-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 59.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.93
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenyl)sulfanyl-N-prop-2-enylacetamide?

The IUPAC name of N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenyl)sulfanyl-N-prop-2-enylacetamide (CID 8894556) is N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenyl)sulfanyl-N-prop-2-enylacetamide.

What is the SMILES notation for N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenyl)sulfanyl-N-prop-2-enylacetamide?

The canonical SMILES for N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenyl)sulfanyl-N-prop-2-enylacetamide is C=CCN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)CSc1ccc(C)cc1.

What is the InChIKey of N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenyl)sulfanyl-N-prop-2-enylacetamide?

The InChIKey is AYWIOLGZAMQNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O2S/c1-3-12-25(20(26)14-28-18-10-4-15(2)5-11-18)13-19-23-21(24-27-19)16-6-8-17(22)9-7-16/h3-11H,1,12-14H2,2H3.

What are the key properties of N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenyl)sulfanyl-N-prop-2-enylacetamide?

N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenyl)sulfanyl-N-prop-2-enylacetamide has a molecular weight of 413.93 g/mol, XLogP of 5.01, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenyl)sulfanyl-N-prop-2-enylacetamide is sourced from PubChem (CID 8894556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).