3-(1-methylpiperazin-2-yl)-5-[(Z)-2-[2-(trifluoromethyl)phenyl]prop-1-enyl]-1,2,4-oxadiazole;hydrochloride

C17H20ClF3N4O — CID 120957723

IUPAC3-(1-methylpiperazin-2-yl)-5-[(Z)-2-[2-(trifluoromethyl)phenyl]prop-1-enyl]-1,2,4-oxadiazole;hydrochloride
SMILESC/C(=C/c1nc(C2CNCCN2C)no1)c1ccccc1C(F)(F)F.Cl
InChIInChI=1S/C17H19F3N4O.ClH/c1-11(12-5-3-4-6-13(12)17(18,19)20)9-15-22-16(23-25-15)14-10-21-7-8-24(14)2;/h3-6,9,14,21H,7-8,10H2,1-2H3;1H/b11-9-;
InChIKeyZNEVHGGBWPXFGS-KSIDEHCFSA-N
MW388.82 g/mol
LogP3.65
Rot. Bonds3

About 3-(1-methylpiperazin-2-yl)-5-[(Z)-2-[2-(trifluoromethyl)phenyl]prop-1-enyl]-1,2,4-oxadiazole;hydrochloride

3-(1-methylpiperazin-2-yl)-5-[(Z)-2-[2-(trifluoromethyl)phenyl]prop-1-enyl]-1,2,4-oxadiazole;hydrochloride (PubChem CID 120957723) has the molecular formula C17H20ClF3N4O and a molecular weight of 388.82 g/mol. Its IUPAC name is 3-(1-methylpiperazin-2-yl)-5-[(Z)-2-[2-(trifluoromethyl)phenyl]prop-1-enyl]-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name3-(1-methylpiperazin-2-yl)-5-[(Z)-2-[2-(trifluoromethyl)phenyl]prop-1-enyl]-1,2,4-oxadiazole;hydrochloride
PubChem CID120957723
Molecular FormulaC17H20ClF3N4O
Molecular Weight388.82 g/mol
Exact Mass388.13
IUPAC Name3-(1-methylpiperazin-2-yl)-5-[(Z)-2-[2-(trifluoromethyl)phenyl]prop-1-enyl]-1,2,4-oxadiazole;hydrochloride
SMILESC/C(=C/c1nc(C2CNCCN2C)no1)c1ccccc1C(F)(F)F.Cl
InChIInChI=1S/C17H19F3N4O.ClH/c1-11(12-5-3-4-6-13(12)17(18,19)20)9-15-22-16(23-25-15)14-10-21-7-8-24(14)2;/h3-6,9,14,21H,7-8,10H2,1-2H3;1H/b11-9-;
InChIKeyZNEVHGGBWPXFGS-KSIDEHCFSA-N
XLogP3.65
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.82
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(Z)-2-(2-chlorophenyl)prop-1-enyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120959916
5-[(Z)-2-(4-fluorophenyl)prop-1-enyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120957129
5-[(Z)-2-(3-fluorophenyl)prop-1-enyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120958447
5-[(E)-2-(4-methoxyphenyl)prop-1-enyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120957733
3-(1-methylpiperazin-2-yl)-5-[(E)-2-[2-(trifluoromethoxy)phenyl]ethenyl]-1,2,4-oxadiazole
CID 120960387
5-[(E)-1-(4-fluorophenyl)prop-1-en-2-yl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120956185
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-pyridin-3-ylethenyl]-1,2,4-oxadiazole;hydrochloride
CID 120956823
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-(2,3-difluorophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120956485
5-(2-methyl-1-phenylpropan-2-yl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120961522

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpiperazin-2-yl)-5-[(Z)-2-[2-(trifluoromethyl)phenyl]prop-1-enyl]-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 3-(1-methylpiperazin-2-yl)-5-[(Z)-2-[2-(trifluoromethyl)phenyl]prop-1-enyl]-1,2,4-oxadiazole;hydrochloride (CID 120957723) is 3-(1-methylpiperazin-2-yl)-5-[(Z)-2-[2-(trifluoromethyl)phenyl]prop-1-enyl]-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 3-(1-methylpiperazin-2-yl)-5-[(Z)-2-[2-(trifluoromethyl)phenyl]prop-1-enyl]-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 3-(1-methylpiperazin-2-yl)-5-[(Z)-2-[2-(trifluoromethyl)phenyl]prop-1-enyl]-1,2,4-oxadiazole;hydrochloride is C/C(=C/c1nc(C2CNCCN2C)no1)c1ccccc1C(F)(F)F.Cl.
What is the InChIKey of 3-(1-methylpiperazin-2-yl)-5-[(Z)-2-[2-(trifluoromethyl)phenyl]prop-1-enyl]-1,2,4-oxadiazole;hydrochloride?
The InChIKey is ZNEVHGGBWPXFGS-KSIDEHCFSA-N. The full InChI is InChI=1S/C17H19F3N4O.ClH/c1-11(12-5-3-4-6-13(12)17(18,19)20)9-15-22-16(23-25-15)14-10-21-7-8-24(14)2;/h3-6,9,14,21H,7-8,10H2,1-2H3;1H/b11-9-;.
What are the key properties of 3-(1-methylpiperazin-2-yl)-5-[(Z)-2-[2-(trifluoromethyl)phenyl]prop-1-enyl]-1,2,4-oxadiazole;hydrochloride?
3-(1-methylpiperazin-2-yl)-5-[(Z)-2-[2-(trifluoromethyl)phenyl]prop-1-enyl]-1,2,4-oxadiazole;hydrochloride has a molecular weight of 388.82 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpiperazin-2-yl)-5-[(Z)-2-[2-(trifluoromethyl)phenyl]prop-1-enyl]-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 120957723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).