5-[2-(2,3-difluorophenyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride

C15H19ClF2N4O — CID 120959984

IUPAC5-[2-(2,3-difluorophenyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
SMILESCN1CCNCC1c1noc(CCc2cccc(F)c2F)n1.Cl
InChIInChI=1S/C15H18F2N4O.ClH/c1-21-8-7-18-9-12(21)15-19-13(22-20-15)6-5-10-3-2-4-11(16)14(10)17;/h2-4,12,18H,5-9H2,1H3;1H
InChIKeyHIZMDQJLGAWOED-UHFFFAOYSA-N
MW344.79 g/mol
LogP2.13
Rot. Bonds4

About 5-[2-(2,3-difluorophenyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride

5-[2-(2,3-difluorophenyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride (PubChem CID 120959984) has the molecular formula C15H19ClF2N4O and a molecular weight of 344.79 g/mol. Its IUPAC name is 5-[2-(2,3-difluorophenyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name5-[2-(2,3-difluorophenyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
PubChem CID120959984
Molecular FormulaC15H19ClF2N4O
Molecular Weight344.79 g/mol
Exact Mass344.12
IUPAC Name5-[2-(2,3-difluorophenyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
SMILESCN1CCNCC1c1noc(CCc2cccc(F)c2F)n1.Cl
InChIInChI=1S/C15H18F2N4O.ClH/c1-21-8-7-18-9-12(21)15-19-13(22-20-15)6-5-10-3-2-4-11(16)14(10)17;/h2-4,12,18H,5-9H2,1H3;1H
InChIKeyHIZMDQJLGAWOED-UHFFFAOYSA-N
XLogP2.13
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.79
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2-chloro-6-fluorophenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120957597
5-(2,3-difluorophenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120956485
3-(1-methylpiperazin-2-yl)-5-(2-naphthalen-2-ylethyl)-1,2,4-oxadiazole;hydrochloride
CID 120957131
5-[2-(2-fluorophenyl)propyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120956329
5-[(2-chlorophenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120960648
3-(1-methylpiperazin-2-yl)-5-(2-thiophen-3-ylethyl)-1,2,4-oxadiazole;hydrochloride
CID 120958159
3-(1-methylpiperazin-2-yl)-5-[2-(2,3,4-trimethoxyphenyl)ethyl]-1,2,4-oxadiazole
CID 120960977
5-[2-(4-tert-butylphenyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120960505
4-fluoro-N-[2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide;hydrochloride
CID 120956345
5-[2-(3,4-dichlorophenyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120958835
3-(1-methylpiperazin-2-yl)-5-[2-(5-phenyl-1,3-oxazol-2-yl)ethyl]-1,2,4-oxadiazole
CID 120960405
5-[2-(1-benzofuran-2-yl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120961157

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,3-difluorophenyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 5-[2-(2,3-difluorophenyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride (CID 120959984) is 5-[2-(2,3-difluorophenyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 5-[2-(2,3-difluorophenyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 5-[2-(2,3-difluorophenyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride is CN1CCNCC1c1noc(CCc2cccc(F)c2F)n1.Cl.
What is the InChIKey of 5-[2-(2,3-difluorophenyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
The InChIKey is HIZMDQJLGAWOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N4O.ClH/c1-21-8-7-18-9-12(21)15-19-13(22-20-15)6-5-10-3-2-4-11(16)14(10)17;/h2-4,12,18H,5-9H2,1H3;1H.
What are the key properties of 5-[2-(2,3-difluorophenyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride?
5-[2-(2,3-difluorophenyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride has a molecular weight of 344.79 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,3-difluorophenyl)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 120959984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).