1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-prop-2-enylsulfanylethanone

C19H24N4O2S — CID 55791253

About 1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-prop-2-enylsulfanylethanone

1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-prop-2-enylsulfanylethanone (PubChem CID 55791253) has the molecular formula C19H24N4O2S and a molecular weight of 372.49 g/mol. Its IUPAC name is 1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-prop-2-enylsulfanylethanone.

Molecular Properties

• Compound Name: 1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-prop-2-enylsulfanylethanone
• PubChem CID: 55791253
• Molecular Formula: C19H24N4O2S
• Molecular Weight: 372.49 g/mol
• Exact Mass: 372.16
• IUPAC Name: 1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-prop-2-enylsulfanylethanone
• SMILES: C=CCSCC(=O)N1CCN(Cc2nc(-c3ccc(C)cc3)no2)CC1
• InChI: InChI=1S/C19H24N4O2S/c1-3-12-26-14-18(24)23-10-8-22(9-11-23)13-17-20-19(21-25-17)16-6-4-15(2)5-7-16/h3-7H,1,8-14H2,2H3
• InChIKey: NLPZEKFOPBJAIE-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 62.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.49
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-prop-2-enylsulfanylethanone?

The IUPAC name of 1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-prop-2-enylsulfanylethanone (CID 55791253) is 1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-prop-2-enylsulfanylethanone.

What is the SMILES notation for 1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-prop-2-enylsulfanylethanone?

The canonical SMILES for 1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-prop-2-enylsulfanylethanone is C=CCSCC(=O)N1CCN(Cc2nc(-c3ccc(C)cc3)no2)CC1.

What is the InChIKey of 1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-prop-2-enylsulfanylethanone?

The InChIKey is NLPZEKFOPBJAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2S/c1-3-12-26-14-18(24)23-10-8-22(9-11-23)13-17-20-19(21-25-17)16-6-4-15(2)5-7-16/h3-7H,1,8-14H2,2H3.

What are the key properties of 1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-prop-2-enylsulfanylethanone?

1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-prop-2-enylsulfanylethanone has a molecular weight of 372.49 g/mol, XLogP of 2.61, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-prop-2-enylsulfanylethanone is sourced from PubChem (CID 55791253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).