5-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole

C17H22N4O3 — CID 120959489

IUPAC5-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
SMILESCOc1cc(/C=C/c2nc(C3CNCCN3C)no2)cc(OC)c1
InChIInChI=1S/C17H22N4O3/c1-21-7-6-18-11-15(21)17-19-16(24-20-17)5-4-12-8-13(22-2)10-14(9-12)23-3/h4-5,8-10,15,18H,6-7,11H2,1-3H3/b5-4+
InChIKeyCTRMOTLHTVMLBU-SNAWJCMRSA-N
MW330.39 g/mol
LogP1.83
Rot. Bonds5

About 5-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole

5-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole (PubChem CID 120959489) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 5-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
PubChem CID120959489
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name5-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
SMILESCOc1cc(/C=C/c2nc(C3CNCCN3C)no2)cc(OC)c1
InChIInChI=1S/C17H22N4O3/c1-21-7-6-18-11-15(21)17-19-16(24-20-17)5-4-12-8-13(22-2)10-14(9-12)23-3/h4-5,8-10,15,18H,6-7,11H2,1-3H3/b5-4+
InChIKeyCTRMOTLHTVMLBU-SNAWJCMRSA-N
XLogP1.83
TPSA72.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(E)-2-(3-chloro-4-ethoxy-5-methoxyphenyl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120961237
5-[(E)-2-(2-methoxyphenyl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120959035
5-[(E)-2-(3-chloro-4-methylphenyl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120961254
5-[(E)-2-(5-chloro-2-methoxyphenyl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120957992
5-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120959004
5-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120957455
3-(1-methylpiperazin-2-yl)-5-[(E)-2-pyridin-3-ylethenyl]-1,2,4-oxadiazole;hydrochloride
CID 120956823
5-[(E)-2-(4-methoxyphenyl)prop-1-enyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120957733
5-[(E)-2-(2,3-dihydro-1-benzofuran-5-yl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120956558
5-[(E)-2-(2-methylphenyl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120956691
3-(1-methylpiperazin-2-yl)-5-[(E)-2-[2-(trifluoromethoxy)phenyl]ethenyl]-1,2,4-oxadiazole
CID 120960387
5-[(4-methoxyphenoxy)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120959693

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole (CID 120959489) is 5-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole is COc1cc(/C=C/c2nc(C3CNCCN3C)no2)cc(OC)c1.
What is the InChIKey of 5-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole?
The InChIKey is CTRMOTLHTVMLBU-SNAWJCMRSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-21-7-6-18-11-15(21)17-19-16(24-20-17)5-4-12-8-13(22-2)10-14(9-12)23-3/h4-5,8-10,15,18H,6-7,11H2,1-3H3/b5-4+.
What are the key properties of 5-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole?
5-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole has a molecular weight of 330.39 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 120959489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).