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

C18H22ClFN6O2 — CID 120870962

IUPAC3-[(4-fluorophenoxy)methyl]-5-[[2-(1-methylimidazol-2-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride
SMILESCl.Cn1ccnc1C1CNCCN1Cc1nc(COc2ccc(F)cc2)no1
InChIInChI=1S/C18H21FN6O2.ClH/c1-24-8-7-21-18(24)15-10-20-6-9-25(15)11-17-22-16(23-27-17)12-26-14-4-2-13(19)3-5-14;/h2-5,7-8,15,20H,6,9-12H2,1H3;1H
InChIKeyDVFIVDNXAUXEEI-UHFFFAOYSA-N
MW408.87 g/mol
LogP2.09
Rot. Bonds6

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

3-[(4-fluorophenoxy)methyl]-5-[[2-(1-methylimidazol-2-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride (PubChem CID 120870962) has the molecular formula C18H22ClFN6O2 and a molecular weight of 408.87 g/mol. Its IUPAC name is 3-[(4-fluorophenoxy)methyl]-5-[[2-(1-methylimidazol-2-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name3-[(4-fluorophenoxy)methyl]-5-[[2-(1-methylimidazol-2-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride
PubChem CID120870962
Molecular FormulaC18H22ClFN6O2
Molecular Weight408.87 g/mol
Exact Mass408.15
IUPAC Name3-[(4-fluorophenoxy)methyl]-5-[[2-(1-methylimidazol-2-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride
SMILESCl.Cn1ccnc1C1CNCCN1Cc1nc(COc2ccc(F)cc2)no1
InChIInChI=1S/C18H21FN6O2.ClH/c1-24-8-7-21-18(24)15-10-20-6-9-25(15)11-17-22-16(23-27-17)12-26-14-4-2-13(19)3-5-14;/h2-5,7-8,15,20H,6,9-12H2,1H3;1H
InChIKeyDVFIVDNXAUXEEI-UHFFFAOYSA-N
XLogP2.09
TPSA81.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.87
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[(4-fluorophenoxy)methyl]-5-[[2-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride
CID 120753436
5-[[2-(1-methylimidazol-2-yl)piperazin-1-yl]methyl]-3-[(2-methylphenyl)methyl]-1,2,4-oxadiazole;hydrochloride
CID 120870598
2-[(4-fluorophenoxy)methyl]-4-[[2-(1-methylimidazol-2-yl)piperazin-1-yl]methyl]-1,3-thiazole
CID 120870745
1-[(4-fluorophenyl)methyl]-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120869959
2-(1-methylimidazol-2-yl)-1-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]piperazine
CID 120871475
5-[[2-(1-methylimidazol-2-yl)piperazin-1-yl]methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 120871215
5-(4-methoxyphenyl)-2-[[2-(1-methylimidazol-2-yl)piperazin-1-yl]methyl]-1,3-oxazole;hydrochloride
CID 120870308
3-(4-fluorophenyl)-5-[[2-(1-methylimidazol-2-yl)piperazin-1-yl]methyl]-1,2-oxazole;hydrochloride
CID 120870512
5-methyl-2-[[2-(1-methylimidazol-2-yl)piperazin-1-yl]methyl]-1,3-oxazole;dihydrochloride
CID 120870642
1-[2-(4-methoxyphenoxy)ethyl]-2-(1-methylimidazol-2-yl)piperazine
CID 120871137
2-(1-methylimidazol-2-yl)-1-[[4-(2-methylpropoxy)phenyl]methyl]piperazine;hydrochloride
CID 120911839
2-(4-fluorophenyl)-4-[[2-(1-methylimidazol-2-yl)piperazin-1-yl]methyl]-1,3-oxazole;hydrochloride
CID 120870762

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenoxy)methyl]-5-[[2-(1-methylimidazol-2-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 3-[(4-fluorophenoxy)methyl]-5-[[2-(1-methylimidazol-2-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride (CID 120870962) is 3-[(4-fluorophenoxy)methyl]-5-[[2-(1-methylimidazol-2-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 3-[(4-fluorophenoxy)methyl]-5-[[2-(1-methylimidazol-2-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 3-[(4-fluorophenoxy)methyl]-5-[[2-(1-methylimidazol-2-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride is Cl.Cn1ccnc1C1CNCCN1Cc1nc(COc2ccc(F)cc2)no1.
What is the InChIKey of 3-[(4-fluorophenoxy)methyl]-5-[[2-(1-methylimidazol-2-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride?
The InChIKey is DVFIVDNXAUXEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN6O2.ClH/c1-24-8-7-21-18(24)15-10-20-6-9-25(15)11-17-22-16(23-27-17)12-26-14-4-2-13(19)3-5-14;/h2-5,7-8,15,20H,6,9-12H2,1H3;1H.
What are the key properties of 3-[(4-fluorophenoxy)methyl]-5-[[2-(1-methylimidazol-2-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride?
3-[(4-fluorophenoxy)methyl]-5-[[2-(1-methylimidazol-2-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride has a molecular weight of 408.87 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenoxy)methyl]-5-[[2-(1-methylimidazol-2-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 120870962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).