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

C20H26N4O4S — CID 56568035

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

methyl 2-[3-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-oxopropyl]sulfanylacetate (PubChem CID 56568035) has the molecular formula C20H26N4O4S and a molecular weight of 418.52 g/mol. Its IUPAC name is methyl 2-[3-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-oxopropyl]sulfanylacetate.

Molecular Properties

• Compound Name: methyl 2-[3-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-oxopropyl]sulfanylacetate
• PubChem CID: 56568035
• Molecular Formula: C20H26N4O4S
• Molecular Weight: 418.52 g/mol
• Exact Mass: 418.17
• IUPAC Name: methyl 2-[3-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-oxopropyl]sulfanylacetate
• SMILES: COC(=O)CSCCC(=O)N1CCN(Cc2nc(-c3ccccc3C)no2)CC1
• InChI: InChI=1S/C20H26N4O4S/c1-15-5-3-4-6-16(15)20-21-17(28-22-20)13-23-8-10-24(11-9-23)18(25)7-12-29-14-19(26)27-2/h3-6H,7-14H2,1-2H3
• InChIKey: KRHOLFDGZDTNTD-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 88.77 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.52
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 2-[3-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-oxopropyl]sulfanylacetate (CID 56568035) is methyl 2-[3-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-oxopropyl]sulfanylacetate.

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

The canonical SMILES for methyl 2-[3-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-oxopropyl]sulfanylacetate is COC(=O)CSCCC(=O)N1CCN(Cc2nc(-c3ccccc3C)no2)CC1.

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

The InChIKey is KRHOLFDGZDTNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4S/c1-15-5-3-4-6-16(15)20-21-17(28-22-20)13-23-8-10-24(11-9-23)18(25)7-12-29-14-19(26)27-2/h3-6H,7-14H2,1-2H3.

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

methyl 2-[3-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-oxopropyl]sulfanylacetate has a molecular weight of 418.52 g/mol, XLogP of 1.99, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-oxopropyl]sulfanylacetate is sourced from PubChem (CID 56568035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).