5-[(2-chloro-6-fluorophenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride

C14H17Cl2FN4O — CID 120957597

IUPAC5-[(2-chloro-6-fluorophenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
SMILESCN1CCNCC1c1noc(Cc2c(F)cccc2Cl)n1.Cl
InChIInChI=1S/C14H16ClFN4O.ClH/c1-20-6-5-17-8-12(20)14-18-13(21-19-14)7-9-10(15)3-2-4-11(9)16;/h2-4,12,17H,5-8H2,1H3;1H
InChIKeyUHWHENSUSABSNA-UHFFFAOYSA-N
MW347.22 g/mol
LogP2.45
Rot. Bonds3

About 5-[(2-chloro-6-fluorophenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride

5-[(2-chloro-6-fluorophenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride (PubChem CID 120957597) has the molecular formula C14H17Cl2FN4O and a molecular weight of 347.22 g/mol. Its IUPAC name is 5-[(2-chloro-6-fluorophenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name5-[(2-chloro-6-fluorophenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
PubChem CID120957597
Molecular FormulaC14H17Cl2FN4O
Molecular Weight347.22 g/mol
Exact Mass346.08
IUPAC Name5-[(2-chloro-6-fluorophenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
SMILESCN1CCNCC1c1noc(Cc2c(F)cccc2Cl)n1.Cl
InChIInChI=1S/C14H16ClFN4O.ClH/c1-20-6-5-17-8-12(20)14-18-13(21-19-14)7-9-10(15)3-2-4-11(9)16;/h2-4,12,17H,5-8H2,1H3;1H
InChIKeyUHWHENSUSABSNA-UHFFFAOYSA-N
XLogP2.45
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.22
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2,6-dichlorophenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120957600
5-[(2-chlorophenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120960648
5-[(4-chlorophenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120956073
5-[(2,6-dichlorophenoxy)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120959616
5-[2-(2,3-difluorophenyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120959984
5-[2-(2,3-dichlorophenoxy)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120956467
5-[2-(2-fluorophenyl)propyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120956329
5-[2-(2-chlorophenoxy)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120961071
5-(2,3-difluorophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120956485
5-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120960836
5-[2-(3,4-dichlorophenyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120958835
5-[(2-chloro-6-fluorophenyl)methyl]-3-(piperidin-3-ylmethyl)-1,2,4-oxadiazole
CID 63221648

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-6-fluorophenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 5-[(2-chloro-6-fluorophenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride (CID 120957597) is 5-[(2-chloro-6-fluorophenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 5-[(2-chloro-6-fluorophenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 5-[(2-chloro-6-fluorophenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride is CN1CCNCC1c1noc(Cc2c(F)cccc2Cl)n1.Cl.
What is the InChIKey of 5-[(2-chloro-6-fluorophenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
The InChIKey is UHWHENSUSABSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN4O.ClH/c1-20-6-5-17-8-12(20)14-18-13(21-19-14)7-9-10(15)3-2-4-11(9)16;/h2-4,12,17H,5-8H2,1H3;1H.
What are the key properties of 5-[(2-chloro-6-fluorophenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
5-[(2-chloro-6-fluorophenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride has a molecular weight of 347.22 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-6-fluorophenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 120957597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).