5-(1,3-benzodioxol-5-yl)-3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione

C19H19N5O3S — CID 9280243

About 5-(1,3-benzodioxol-5-yl)-3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione

5-(1,3-benzodioxol-5-yl)-3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione (PubChem CID 9280243) has the molecular formula C19H19N5O3S and a molecular weight of 397.46 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione.

Molecular Properties

• Compound Name: 5-(1,3-benzodioxol-5-yl)-3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
• PubChem CID: 9280243
• Molecular Formula: C19H19N5O3S
• Molecular Weight: 397.46 g/mol
• Exact Mass: 397.12
• IUPAC Name: 5-(1,3-benzodioxol-5-yl)-3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
• SMILES: S=c1oc(-c2ccc3c(c2)OCO3)nn1CN1CCN(c2ccncc2)CC1
• InChI: InChI=1S/C19H19N5O3S/c28-19-24(12-22-7-9-23(10-8-22)15-3-5-20-6-4-15)21-18(27-19)14-1-2-16-17(11-14)26-13-25-16/h1-6,11H,7-10,12-13H2
• InChIKey: HFFFDSLTCQJDFX-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 68.79 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.46
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione?

The IUPAC name of 5-(1,3-benzodioxol-5-yl)-3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione (CID 9280243) is 5-(1,3-benzodioxol-5-yl)-3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione.

What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione?

The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione is S=c1oc(-c2ccc3c(c2)OCO3)nn1CN1CCN(c2ccncc2)CC1.

What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione?

The InChIKey is HFFFDSLTCQJDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3S/c28-19-24(12-22-7-9-23(10-8-22)15-3-5-20-6-4-15)21-18(27-19)14-1-2-16-17(11-14)26-13-25-16/h1-6,11H,7-10,12-13H2.

What are the key properties of 5-(1,3-benzodioxol-5-yl)-3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione?

5-(1,3-benzodioxol-5-yl)-3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione has a molecular weight of 397.46 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,3-benzodioxol-5-yl)-3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 9280243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).