1-[[4-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one

C20H29N5O2S+2 — CID 9171517

About 1-[[4-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one

1-[[4-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one (PubChem CID 9171517) has the molecular formula C20H29N5O2S+2 and a molecular weight of 403.55 g/mol. Its IUPAC name is 1-[[4-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[[4-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one
• PubChem CID: 9171517
• Molecular Formula: C20H29N5O2S+2
• Molecular Weight: 403.55 g/mol
• Exact Mass: 403.20
• IUPAC Name: 1-[[4-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one
• SMILES: Cc1cccc(C[NH+]2CC[NH+](Cn3nc(CN4CCCC4=O)oc3=S)CC2)c1
• InChI: InChI=1S/C20H27N5O2S/c1-16-4-2-5-17(12-16)13-22-8-10-23(11-9-22)15-25-20(28)27-18(21-25)14-24-7-3-6-19(24)26/h2,4-5,12H,3,6-11,13-15H2,1H3/p+2
• InChIKey: MTDHAGIPDXUDMG-UHFFFAOYSA-P
• XLogP: -0.42
• TPSA: 60.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.55
LogP ≤ 5	-0.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one?

The IUPAC name of 1-[[4-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one (CID 9171517) is 1-[[4-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one.

What is the SMILES notation for 1-[[4-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one?

The canonical SMILES for 1-[[4-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one is Cc1cccc(C[NH+]2CC[NH+](Cn3nc(CN4CCCC4=O)oc3=S)CC2)c1.

What is the InChIKey of 1-[[4-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one?

The InChIKey is MTDHAGIPDXUDMG-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H27N5O2S/c1-16-4-2-5-17(12-16)13-22-8-10-23(11-9-22)15-25-20(28)27-18(21-25)14-24-7-3-6-19(24)26/h2,4-5,12H,3,6-11,13-15H2,1H3/p+2.

What are the key properties of 1-[[4-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one?

1-[[4-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one has a molecular weight of 403.55 g/mol, XLogP of -0.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-sulfanylidene-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 9171517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).