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

C21H25N4O2+ — CID 3394509

IUPAC5-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(N2CC[NH+](Cc3nc(-c4ccc(C)cc4)no3)CC2)cc1
InChIInChI=1S/C21H24N4O2/c1-16-3-5-17(6-4-16)21-22-20(27-23-21)15-24-11-13-25(14-12-24)18-7-9-19(26-2)10-8-18/h3-10H,11-15H2,1-2H3/p+1
InChIKeySIDHMUNGILKSGM-UHFFFAOYSA-O
MW365.46 g/mol
LogP1.96
Rot. Bonds5

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

5-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole (PubChem CID 3394509) 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-(4-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
PubChem CID3394509
Molecular FormulaC21H25N4O2+
Molecular Weight365.46 g/mol
Exact Mass365.20
IUPAC Name5-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(N2CC[NH+](Cc3nc(-c4ccc(C)cc4)no3)CC2)cc1
InChIInChI=1S/C21H24N4O2/c1-16-3-5-17(6-4-16)21-22-20(27-23-21)15-24-11-13-25(14-12-24)18-7-9-19(26-2)10-8-18/h3-10H,11-15H2,1-2H3/p+1
InChIKeySIDHMUNGILKSGM-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'}

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Related Compounds

5-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 2214079
5-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 7227636
1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 6944369
5-[6-[4-(4-methoxyphenyl)piperazin-1-yl]pyridazin-3-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 53021993
(3S)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methylphenyl)piperidine-3-carboxamide
CID 30153820
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
(3R)-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-ol
CID 78963710
5-[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 30986503
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanethiol
CID 30028427
3-(4-methoxyphenyl)-5-[(1-methylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazole
CID 154771153
3-(4-ethylphenyl)-5-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-oxadiazole
CID 9035532
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 50759778

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole (CID 3394509) is 5-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole is COc1ccc(N2CC[NH+](Cc3nc(-c4ccc(C)cc4)no3)CC2)cc1.
What is the InChIKey of 5-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is SIDHMUNGILKSGM-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24N4O2/c1-16-3-5-17(6-4-16)21-22-20(27-23-21)15-24-11-13-25(14-12-24)18-7-9-19(26-2)10-8-18/h3-10H,11-15H2,1-2H3/p+1.
What are the key properties of 5-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole?
5-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-(4-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-(4-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 3394509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).