5-(1-but-3-enoxyethyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride

C13H23ClN4O2 — CID 120956363

IUPAC5-(1-but-3-enoxyethyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
SMILESC=CCCOC(C)c1nc(C2CNCCN2C)no1.Cl
InChIInChI=1S/C13H22N4O2.ClH/c1-4-5-8-18-10(2)13-15-12(16-19-13)11-9-14-6-7-17(11)3;/h4,10-11,14H,1,5-9H2,2-3H3;1H
InChIKeyCMGXYCOMFNKGQF-UHFFFAOYSA-N
MW302.81 g/mol
LogP1.72
Rot. Bonds6

About 5-(1-but-3-enoxyethyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride

5-(1-but-3-enoxyethyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride (PubChem CID 120956363) has the molecular formula C13H23ClN4O2 and a molecular weight of 302.81 g/mol. Its IUPAC name is 5-(1-but-3-enoxyethyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name5-(1-but-3-enoxyethyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
PubChem CID120956363
Molecular FormulaC13H23ClN4O2
Molecular Weight302.81 g/mol
Exact Mass302.15
IUPAC Name5-(1-but-3-enoxyethyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
SMILESC=CCCOC(C)c1nc(C2CNCCN2C)no1.Cl
InChIInChI=1S/C13H22N4O2.ClH/c1-4-5-8-18-10(2)13-15-12(16-19-13)11-9-14-6-7-17(11)3;/h4,10-11,14H,1,5-9H2,2-3H3;1H
InChIKeyCMGXYCOMFNKGQF-UHFFFAOYSA-N
XLogP1.72
TPSA63.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.81
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(1-methylpiperazin-2-yl)-5-(1-methylsulfanylethyl)-1,2,4-oxadiazole
CID 120957974
1-[2-methyl-1-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]propyl]pyrrolidin-2-one;hydrochloride
CID 120961598
5-[ethoxy(phenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120958661
5-[1-(4-chloro-3-methylphenoxy)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120960391
3-(1-methylpiperazin-2-yl)-5-[1-(3-propan-2-ylphenoxy)ethyl]-1,2,4-oxadiazole
CID 120960367
3-(1-methylpiperazin-2-yl)-5-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]-1,2,4-oxadiazole
CID 120958589
3-(1-methylpiperazin-2-yl)-5-(1-pyridin-3-ylethyl)-1,2,4-oxadiazole;hydrochloride
CID 120957055
5-[1-(3-tert-butylphenoxy)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120956420
3-(1-methylpiperazin-2-yl)-5-[1-(2-propan-2-ylphenoxy)propyl]-1,2,4-oxadiazole;hydrochloride
CID 120959938
1-[3-[1-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethoxy]phenyl]ethanone
CID 120957096
5-(2-ethoxyethyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120960102
5-[1-(3-methylphenyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120958508

Frequently Asked Questions

What is the IUPAC name of 5-(1-but-3-enoxyethyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 5-(1-but-3-enoxyethyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride (CID 120956363) is 5-(1-but-3-enoxyethyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 5-(1-but-3-enoxyethyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 5-(1-but-3-enoxyethyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride is C=CCCOC(C)c1nc(C2CNCCN2C)no1.Cl.
What is the InChIKey of 5-(1-but-3-enoxyethyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
The InChIKey is CMGXYCOMFNKGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2.ClH/c1-4-5-8-18-10(2)13-15-12(16-19-13)11-9-14-6-7-17(11)3;/h4,10-11,14H,1,5-9H2,2-3H3;1H.
What are the key properties of 5-(1-but-3-enoxyethyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
5-(1-but-3-enoxyethyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride has a molecular weight of 302.81 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-but-3-enoxyethyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 120956363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).