3-(4-ethylphenyl)-5-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-oxadiazole

C20H25N5O+2 — CID 9035532

IUPAC3-(4-ethylphenyl)-5-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-oxadiazole
SMILESCCc1ccc(-c2noc(C[NH+]3CCN(c4cccc[nH+]4)CC3)n2)cc1
InChIInChI=1S/C20H23N5O/c1-2-16-6-8-17(9-7-16)20-22-19(26-23-20)15-24-11-13-25(14-12-24)18-5-3-4-10-21-18/h3-10H,2,11-15H2,1H3/p+2
InChIKeyBTCNTNKRPKQJRD-UHFFFAOYSA-P
MW351.45 g/mol
LogP1.02
Rot. Bonds5

About 3-(4-ethylphenyl)-5-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-oxadiazole

3-(4-ethylphenyl)-5-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-oxadiazole (PubChem CID 9035532) has the molecular formula C20H25N5O+2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 3-(4-ethylphenyl)-5-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-ethylphenyl)-5-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-oxadiazole
PubChem CID9035532
Molecular FormulaC20H25N5O+2
Molecular Weight351.45 g/mol
Exact Mass351.20
IUPAC Name3-(4-ethylphenyl)-5-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-oxadiazole
SMILESCCc1ccc(-c2noc(C[NH+]3CCN(c4cccc[nH+]4)CC3)n2)cc1
InChIInChI=1S/C20H23N5O/c1-2-16-6-8-17(9-7-16)20-22-19(26-23-20)15-24-11-13-25(14-12-24)18-5-3-4-10-21-18/h3-10H,2,11-15H2,1H3/p+2
InChIKeyBTCNTNKRPKQJRD-UHFFFAOYSA-P
XLogP1.02
TPSA60.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(4-ethylphenyl)-5-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-oxadiazole with MolForge

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Launch Full Analysis

Related Compounds

5-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 2214079
2-phenyl-4-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,3-thiazole
CID 7774446
5-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 3394509
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-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 9266357
1-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-amine
CID 64673410
ethyl 2-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]acetate
CID 79474427
5-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 7227636
N-ethyl-N'-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]oxamide
CID 47093633
1-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 63348432
3-(4-chlorophenyl)-5-[(4-methylpiperidin-1-ium-1-yl)methyl]-1,2,4-oxadiazole
CID 6928940

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylphenyl)-5-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-ethylphenyl)-5-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-oxadiazole (CID 9035532) is 3-(4-ethylphenyl)-5-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-ethylphenyl)-5-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-ethylphenyl)-5-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-oxadiazole is CCc1ccc(-c2noc(C[NH+]3CCN(c4cccc[nH+]4)CC3)n2)cc1.
What is the InChIKey of 3-(4-ethylphenyl)-5-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-oxadiazole?
The InChIKey is BTCNTNKRPKQJRD-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H23N5O/c1-2-16-6-8-17(9-7-16)20-22-19(26-23-20)15-24-11-13-25(14-12-24)18-5-3-4-10-21-18/h3-10H,2,11-15H2,1H3/p+2.
What are the key properties of 3-(4-ethylphenyl)-5-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-oxadiazole?
3-(4-ethylphenyl)-5-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-oxadiazole has a molecular weight of 351.45 g/mol, XLogP of 1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylphenyl)-5-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 9035532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).