5-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride

C17H21ClF2N4O3 — CID 120959004

IUPAC5-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
SMILESCOc1cc(/C=C/c2nc(C3CNCCN3C)no2)ccc1OC(F)F.Cl
InChIInChI=1S/C17H20F2N4O3.ClH/c1-23-8-7-20-10-12(23)16-21-15(26-22-16)6-4-11-3-5-13(25-17(18)19)14(9-11)24-2;/h3-6,9,12,17,20H,7-8,10H2,1-2H3;1H/b6-4+;
InChIKeyHOPJDQREGYTQOS-CVDVRWGVSA-N
MW402.83 g/mol
LogP2.85
Rot. Bonds6

About 5-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride

5-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride (PubChem CID 120959004) has the molecular formula C17H21ClF2N4O3 and a molecular weight of 402.83 g/mol. Its IUPAC name is 5-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name5-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
PubChem CID120959004
Molecular FormulaC17H21ClF2N4O3
Molecular Weight402.83 g/mol
Exact Mass402.13
IUPAC Name5-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
SMILESCOc1cc(/C=C/c2nc(C3CNCCN3C)no2)ccc1OC(F)F.Cl
InChIInChI=1S/C17H20F2N4O3.ClH/c1-23-8-7-20-10-12(23)16-21-15(26-22-16)6-4-11-3-5-13(25-17(18)19)14(9-11)24-2;/h3-6,9,12,17,20H,7-8,10H2,1-2H3;1H/b6-4+;
InChIKeyHOPJDQREGYTQOS-CVDVRWGVSA-N
XLogP2.85
TPSA72.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.83
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(E)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120957455
5-[(E)-2-(3-chloro-4-methylphenyl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120961254
5-[(E)-2-(2-methoxyphenyl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120959035
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-(3-chloro-4-ethoxy-5-methoxyphenyl)ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120961237
3-(1-methylpiperazin-2-yl)-5-[(E)-2-pyridin-3-ylethenyl]-1,2,4-oxadiazole;hydrochloride
CID 120956823
3-(1-methylpiperazin-2-yl)-5-[(E)-2-[2-(trifluoromethoxy)phenyl]ethenyl]-1,2,4-oxadiazole
CID 120960387
5-(3-fluoro-4-methoxyphenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120959542
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
5-[(Z)-2-(4-fluorophenyl)prop-1-enyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120957129

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 5-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride (CID 120959004) is 5-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 5-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 5-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride is COc1cc(/C=C/c2nc(C3CNCCN3C)no2)ccc1OC(F)F.Cl.
What is the InChIKey of 5-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
The InChIKey is HOPJDQREGYTQOS-CVDVRWGVSA-N. The full InChI is InChI=1S/C17H20F2N4O3.ClH/c1-23-8-7-20-10-12(23)16-21-15(26-22-16)6-4-11-3-5-13(25-17(18)19)14(9-11)24-2;/h3-6,9,12,17,20H,7-8,10H2,1-2H3;1H/b6-4+;.
What are the key properties of 5-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
5-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride has a molecular weight of 402.83 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[4-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 120959004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).