5-(difluoromethyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole

C8H12F2N4O — CID 104632652

IUPAC5-(difluoromethyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
SMILESFC(F)c1nc(CN2CCNCC2)no1
InChIInChI=1S/C8H12F2N4O/c9-7(10)8-12-6(13-15-8)5-14-3-1-11-2-4-14/h7,11H,1-5H2
InChIKeyJNSHTXPNUYQYBE-UHFFFAOYSA-N
MW218.21 g/mol
LogP0.41
Rot. Bonds3

About 5-(difluoromethyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole

5-(difluoromethyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole (PubChem CID 104632652) has the molecular formula C8H12F2N4O and a molecular weight of 218.21 g/mol. Its IUPAC name is 5-(difluoromethyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(difluoromethyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
PubChem CID104632652
Molecular FormulaC8H12F2N4O
Molecular Weight218.21 g/mol
Exact Mass218.10
IUPAC Name5-(difluoromethyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
SMILESFC(F)c1nc(CN2CCNCC2)no1
InChIInChI=1S/C8H12F2N4O/c9-7(10)8-12-6(13-15-8)5-14-3-1-11-2-4-14/h7,11H,1-5H2
InChIKeyJNSHTXPNUYQYBE-UHFFFAOYSA-N
XLogP0.41
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-pentan-3-yl-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 63342267
3-(piperazin-1-ylmethyl)-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-oxadiazole
CID 104632872
5-(1-phenylpropyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 63342702
3-[(3-piperazin-1-ylazetidin-1-yl)methyl]-5-propan-2-yl-1,2,4-oxadiazole
CID 66197727
5-(3-methylbutyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 63342313
3-(1,4-diazepan-1-ylmethyl)-5-methyl-1,2,4-oxadiazole;dihydrochloride
CID 54592664
5-(2-methylbutan-2-yl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 55200842
5-(1,4-dioxan-2-yl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 63342741
5-(4-methylphenyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 43348682
5-nonyl-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 65428927
5-(5-chloro-2-fluorophenyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 63342697
3-(piperazin-1-ylmethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole
CID 103211775

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(difluoromethyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole (CID 104632652) is 5-(difluoromethyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(difluoromethyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(difluoromethyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole is FC(F)c1nc(CN2CCNCC2)no1.
What is the InChIKey of 5-(difluoromethyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole?
The InChIKey is JNSHTXPNUYQYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2N4O/c9-7(10)8-12-6(13-15-8)5-14-3-1-11-2-4-14/h7,11H,1-5H2.
What are the key properties of 5-(difluoromethyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole?
5-(difluoromethyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole has a molecular weight of 218.21 g/mol, XLogP of 0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 104632652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).