3-[(4-fluorophenoxy)methyl]-5-[[2-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride

C21H24ClFN4O3 — CID 120753436

IUPAC3-[(4-fluorophenoxy)methyl]-5-[[2-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride
SMILESCOc1ccccc1C1CNCCN1Cc1nc(COc2ccc(F)cc2)no1.Cl
InChIInChI=1S/C21H23FN4O3.ClH/c1-27-19-5-3-2-4-17(19)18-12-23-10-11-26(18)13-21-24-20(25-29-21)14-28-16-8-6-15(22)7-9-16;/h2-9,18,23H,10-14H2,1H3;1H
InChIKeyUKZXVHICMUHFAW-UHFFFAOYSA-N
MW434.90 g/mol
LogP3.36
Rot. Bonds7

About 3-[(4-fluorophenoxy)methyl]-5-[[2-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride

3-[(4-fluorophenoxy)methyl]-5-[[2-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride (PubChem CID 120753436) has the molecular formula C21H24ClFN4O3 and a molecular weight of 434.90 g/mol. Its IUPAC name is 3-[(4-fluorophenoxy)methyl]-5-[[2-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name3-[(4-fluorophenoxy)methyl]-5-[[2-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride
PubChem CID120753436
Molecular FormulaC21H24ClFN4O3
Molecular Weight434.90 g/mol
Exact Mass434.15
IUPAC Name3-[(4-fluorophenoxy)methyl]-5-[[2-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride
SMILESCOc1ccccc1C1CNCCN1Cc1nc(COc2ccc(F)cc2)no1.Cl
InChIInChI=1S/C21H23FN4O3.ClH/c1-27-19-5-3-2-4-17(19)18-12-23-10-11-26(18)13-21-24-20(25-29-21)14-28-16-8-6-15(22)7-9-16;/h2-9,18,23H,10-14H2,1H3;1H
InChIKeyUKZXVHICMUHFAW-UHFFFAOYSA-N
XLogP3.36
TPSA72.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.90
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[[2-(2-methoxyphenyl)piperazin-1-yl]methyl]-3-propyl-1,2,4-oxadiazole
CID 120753387
3-[(4-fluorophenoxy)methyl]-5-[[2-(1-methylimidazol-2-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride
CID 120870962
5-[[2-(2-methoxyphenyl)piperazin-1-yl]methyl]-3-thiophen-3-yl-1,2,4-oxadiazole
CID 120753345
5-[[2-(2-methoxyphenyl)piperazin-1-yl]methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 120754223
3-(4-fluorophenyl)-5-[[2-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2-oxazole;hydrochloride
CID 120754170
5-[2-[2-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-phenyl-1,2,4-oxadiazole;hydrochloride
CID 120753588
4-[[2-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3-thiazole;hydrochloride
CID 120767619
2-[[(2R)-2-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3-thiazole
CID 124943474
1-[(2,4-difluorophenyl)methyl]-2-(2-methoxyphenyl)piperazine;hydrochloride
CID 120753939
2-(2-methoxyphenyl)-1-[(1-methylimidazol-2-yl)methyl]piperazine;hydrochloride
CID 120767521
3-[(4-fluorophenoxy)methyl]-5-[[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 97238225
5-[[2-(2-methoxyphenyl)piperazin-1-yl]methyl]-2-(trifluoromethyl)-1,3-thiazole;hydrochloride
CID 120846372

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenoxy)methyl]-5-[[2-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 3-[(4-fluorophenoxy)methyl]-5-[[2-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride (CID 120753436) is 3-[(4-fluorophenoxy)methyl]-5-[[2-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 3-[(4-fluorophenoxy)methyl]-5-[[2-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 3-[(4-fluorophenoxy)methyl]-5-[[2-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride is COc1ccccc1C1CNCCN1Cc1nc(COc2ccc(F)cc2)no1.Cl.
What is the InChIKey of 3-[(4-fluorophenoxy)methyl]-5-[[2-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride?
The InChIKey is UKZXVHICMUHFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O3.ClH/c1-27-19-5-3-2-4-17(19)18-12-23-10-11-26(18)13-21-24-20(25-29-21)14-28-16-8-6-15(22)7-9-16;/h2-9,18,23H,10-14H2,1H3;1H.
What are the key properties of 3-[(4-fluorophenoxy)methyl]-5-[[2-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride?
3-[(4-fluorophenoxy)methyl]-5-[[2-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride has a molecular weight of 434.90 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenoxy)methyl]-5-[[2-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 120753436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).