5-[(4-methoxyphenyl)methyl]-3-[[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione

C25H28N6O3S — CID 39008311

About 5-[(4-methoxyphenyl)methyl]-3-[[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione

5-[(4-methoxyphenyl)methyl]-3-[[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione (PubChem CID 39008311) has the molecular formula C25H28N6O3S and a molecular weight of 492.61 g/mol. Its IUPAC name is 5-[(4-methoxyphenyl)methyl]-3-[[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione.

Molecular Properties

• Compound Name: 5-[(4-methoxyphenyl)methyl]-3-[[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione
• PubChem CID: 39008311
• Molecular Formula: C25H28N6O3S
• Molecular Weight: 492.61 g/mol
• Exact Mass: 492.19
• IUPAC Name: 5-[(4-methoxyphenyl)methyl]-3-[[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione
• SMILES: COc1ccc(Cc2nn(CN3CCN(Cc4nc(-c5ccccc5C)no4)CC3)c(=S)o2)cc1
• InChI: InChI=1S/C25H28N6O3S/c1-18-5-3-4-6-21(18)24-26-23(34-28-24)16-29-11-13-30(14-12-29)17-31-25(35)33-22(27-31)15-19-7-9-20(32-2)10-8-19/h3-10H,11-17H2,1-2H3
• InChIKey: YFZIRVRRPLYUMX-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 85.59 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.61
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[(4-methoxyphenyl)methyl]-3-[[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione (CID 39008311) is 5-[(4-methoxyphenyl)methyl]-3-[[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione.

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

The canonical SMILES for 5-[(4-methoxyphenyl)methyl]-3-[[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione is COc1ccc(Cc2nn(CN3CCN(Cc4nc(-c5ccccc5C)no4)CC3)c(=S)o2)cc1.

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

The InChIKey is YFZIRVRRPLYUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3S/c1-18-5-3-4-6-21(18)24-26-23(34-28-24)16-29-11-13-30(14-12-29)17-31-25(35)33-22(27-31)15-19-7-9-20(32-2)10-8-19/h3-10H,11-17H2,1-2H3.

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

5-[(4-methoxyphenyl)methyl]-3-[[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione has a molecular weight of 492.61 g/mol, XLogP of 3.94, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-methoxyphenyl)methyl]-3-[[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 39008311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).