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

C21H25N4O2+ — CID 7227636

IUPAC5-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(N2CC[NH+](Cc3nc(-c4cccc(C)c4)no3)CC2)cc1
InChIInChI=1S/C21H24N4O2/c1-16-4-3-5-17(14-16)21-22-20(27-23-21)15-24-10-12-25(13-11-24)18-6-8-19(26-2)9-7-18/h3-9,14H,10-13,15H2,1-2H3/p+1
InChIKeyIKTCFHMODXXXIK-UHFFFAOYSA-O
MW365.46 g/mol
LogP1.96
Rot. Bonds5

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

5-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole (PubChem CID 7227636) has the molecular formula C21H25N4O2+ and a molecular weight of 365.46 g/mol. Its IUPAC name is 5-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
PubChem CID7227636
Molecular FormulaC21H25N4O2+
Molecular Weight365.46 g/mol
Exact Mass365.20
IUPAC Name5-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(N2CC[NH+](Cc3nc(-c4cccc(C)c4)no3)CC2)cc1
InChIInChI=1S/C21H24N4O2/c1-16-4-3-5-17(14-16)21-22-20(27-23-21)15-24-10-12-25(13-11-24)18-6-8-19(26-2)9-7-18/h3-9,14H,10-13,15H2,1-2H3/p+1
InChIKeyIKTCFHMODXXXIK-UHFFFAOYSA-O
XLogP1.96
TPSA55.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 51.96
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-(3-methylphenyl)-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-phenyl-1,2,4-oxadiazole
CID 2214079
3-(4-methoxyphenyl)-5-[[4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 55648707
5-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 9266357
3-(3-chlorophenyl)-5-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2,4-oxadiazole
CID 9043524
2-(4-methoxyphenyl)-5-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4-oxadiazole
CID 53153547
5-(4-methoxyphenyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 53017912
5-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 8592317
1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-ol
CID 47028787
5-[(3,4-dimethylphenoxy)methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 807858
1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 6944369
5-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 2941435

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole (CID 7227636) is 5-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole is COc1ccc(N2CC[NH+](Cc3nc(-c4cccc(C)c4)no3)CC2)cc1.
What is the InChIKey of 5-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is IKTCFHMODXXXIK-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24N4O2/c1-16-4-3-5-17(14-16)21-22-20(27-23-21)15-24-10-12-25(13-11-24)18-6-8-19(26-2)9-7-18/h3-9,14H,10-13,15H2,1-2H3/p+1.
What are the key properties of 5-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole?
5-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 365.46 g/mol, XLogP of 1.96, 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-(3-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 7227636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).