5-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride

C19H25ClN4O3 — CID 120957455

IUPAC5-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
SMILESC=CCOc1ccc(/C=C/c2nc(C3CNCCN3C)no2)cc1OC.Cl
InChIInChI=1S/C19H24N4O3.ClH/c1-4-11-25-16-7-5-14(12-17(16)24-3)6-8-18-21-19(22-26-18)15-13-20-9-10-23(15)2;/h4-8,12,15,20H,1,9-11,13H2,2-3H3;1H/b8-6+;
InChIKeyQUMJZRNAHFSZDW-WVLIHFOGSA-N
MW392.89 g/mol
LogP2.81
Rot. Bonds7

About 5-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride

5-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride (PubChem CID 120957455) has the molecular formula C19H25ClN4O3 and a molecular weight of 392.89 g/mol. Its IUPAC name is 5-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name5-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
PubChem CID120957455
Molecular FormulaC19H25ClN4O3
Molecular Weight392.89 g/mol
Exact Mass392.16
IUPAC Name5-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
SMILESC=CCOc1ccc(/C=C/c2nc(C3CNCCN3C)no2)cc1OC.Cl
InChIInChI=1S/C19H24N4O3.ClH/c1-4-11-25-16-7-5-14(12-17(16)24-3)6-8-18-21-19(22-26-18)15-13-20-9-10-23(15)2;/h4-8,12,15,20H,1,9-11,13H2,2-3H3;1H/b8-6+;
InChIKeyQUMJZRNAHFSZDW-WVLIHFOGSA-N
XLogP2.81
TPSA72.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120959004
5-[(E)-2-(3-chloro-4-ethoxy-5-methoxyphenyl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120961237
5-[(E)-2-(3-chloro-4-methylphenyl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120961254
5-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120959489
5-[(E)-2-(5-chloro-2-methoxyphenyl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120957992
5-[(E)-2-(2-methoxyphenyl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120959035
3-(1-methylpiperazin-2-yl)-5-[(E)-2-pyridin-3-ylethenyl]-1,2,4-oxadiazole;hydrochloride
CID 120956823
5-[(E)-2-(2-methylphenyl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120956691
5-[(E)-2-(4-methoxyphenyl)prop-1-enyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120957733
2-[2-methoxy-4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]phenoxy]acetamide;hydrochloride
CID 120958852
5-(3-fluoro-4-methoxyphenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120959542
3-(1-methylpiperazin-2-yl)-5-[(E)-2-[2-(trifluoromethoxy)phenyl]ethenyl]-1,2,4-oxadiazole
CID 120960387

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 5-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride (CID 120957455) is 5-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 5-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 5-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride is C=CCOc1ccc(/C=C/c2nc(C3CNCCN3C)no2)cc1OC.Cl.
What is the InChIKey of 5-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
The InChIKey is QUMJZRNAHFSZDW-WVLIHFOGSA-N. The full InChI is InChI=1S/C19H24N4O3.ClH/c1-4-11-25-16-7-5-14(12-17(16)24-3)6-8-18-21-19(22-26-18)15-13-20-9-10-23(15)2;/h4-8,12,15,20H,1,9-11,13H2,2-3H3;1H/b8-6+;.
What are the key properties of 5-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
5-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride has a molecular weight of 392.89 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 120957455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).