5-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole

C20H23N4O2+ — CID 2214079

IUPAC5-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
SMILESCOc1ccc(N2CC[NH+](Cc3nc(-c4ccccc4)no3)CC2)cc1
InChIInChI=1S/C20H22N4O2/c1-25-18-9-7-17(8-10-18)24-13-11-23(12-14-24)15-19-21-20(22-26-19)16-5-3-2-4-6-16/h2-10H,11-15H2,1H3/p+1
InChIKeyDOJRRUFAWLPXOQ-UHFFFAOYSA-O
MW351.43 g/mol
LogP1.65
Rot. Bonds5

About 5-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole

5-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole (PubChem CID 2214079) has the molecular formula C20H23N4O2+ and a molecular weight of 351.43 g/mol. Its IUPAC name is 5-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
PubChem CID2214079
Molecular FormulaC20H23N4O2+
Molecular Weight351.43 g/mol
Exact Mass351.18
IUPAC Name5-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
SMILESCOc1ccc(N2CC[NH+](Cc3nc(-c4ccccc4)no3)CC2)cc1
InChIInChI=1S/C20H22N4O2/c1-25-18-9-7-17(8-10-18)24-13-11-23(12-14-24)15-19-21-20(22-26-19)16-5-3-2-4-6-16/h2-10H,11-15H2,1H3/p+1
InChIKeyDOJRRUFAWLPXOQ-UHFFFAOYSA-O
XLogP1.65
TPSA55.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 5-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 3394509
5-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 7227636
5-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-3-phenyl-1,2,4-oxadiazole
CID 8896457
3-phenyl-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-oxadiazole
CID 9450127
5-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 8592317
3-(4-ethylphenyl)-5-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-oxadiazole
CID 9035532
3-(4-methoxyphenyl)-5-[(4-phenylphenyl)methyl]-1,2,4-oxadiazole
CID 8895154
5-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 9266357
methyl 4-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]benzoate
CID 42291245
5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 8856026
5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 750957
5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-3-phenyl-1,2,4-oxadiazole
CID 50842971

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole?
The IUPAC name of 5-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole (CID 2214079) is 5-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole is COc1ccc(N2CC[NH+](Cc3nc(-c4ccccc4)no3)CC2)cc1.
What is the InChIKey of 5-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole?
The InChIKey is DOJRRUFAWLPXOQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22N4O2/c1-25-18-9-7-17(8-10-18)24-13-11-23(12-14-24)15-19-21-20(22-26-19)16-5-3-2-4-6-16/h2-10H,11-15H2,1H3/p+1.
What are the key properties of 5-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole?
5-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole has a molecular weight of 351.43 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 2214079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).