[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone

C24H24N6O3S — CID 24610333

About [4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone

[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone (PubChem CID 24610333) has the molecular formula C24H24N6O3S and a molecular weight of 476.56 g/mol. Its IUPAC name is [4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone.

Molecular Properties

• Compound Name: [4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone
• PubChem CID: 24610333
• Molecular Formula: C24H24N6O3S
• Molecular Weight: 476.56 g/mol
• Exact Mass: 476.16
• IUPAC Name: [4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone
• SMILES: COc1ccc(-c2noc(CN3CCN(C(=O)c4c[nH]c(=S)n4-c4ccccc4)CC3)n2)cc1
• InChI: InChI=1S/C24H24N6O3S/c1-32-19-9-7-17(8-10-19)22-26-21(33-27-22)16-28-11-13-29(14-12-28)23(31)20-15-25-24(34)30(20)18-5-3-2-4-6-18/h2-10,15H,11-14,16H2,1H3,(H,25,34)
• InChIKey: ZTVHDCBLMRGTMW-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 92.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.56
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone?

The IUPAC name of [4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone (CID 24610333) is [4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone.

What is the SMILES notation for [4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone?

The canonical SMILES for [4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone is COc1ccc(-c2noc(CN3CCN(C(=O)c4c[nH]c(=S)n4-c4ccccc4)CC3)n2)cc1.

What is the InChIKey of [4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone?

The InChIKey is ZTVHDCBLMRGTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O3S/c1-32-19-9-7-17(8-10-19)22-26-21(33-27-22)16-28-11-13-29(14-12-28)23(31)20-15-25-24(34)30(20)18-5-3-2-4-6-18/h2-10,15H,11-14,16H2,1H3,(H,25,34).

What are the key properties of [4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone?

[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone has a molecular weight of 476.56 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone is sourced from PubChem (CID 24610333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).