3-(4-fluoro-3-methylphenyl)-5-[(3-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazole

C15H19FN4O — CID 136549348

IUPAC3-(4-fluoro-3-methylphenyl)-5-[(3-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
SMILESCc1cc(-c2noc(CN3CCNC(C)C3)n2)ccc1F
InChIInChI=1S/C15H19FN4O/c1-10-7-12(3-4-13(10)16)15-18-14(21-19-15)9-20-6-5-17-11(2)8-20/h3-4,7,11,17H,5-6,8-9H2,1-2H3
InChIKeyIMTHNILZKAPQQL-UHFFFAOYSA-N
MW290.34 g/mol
LogP1.98
Rot. Bonds3

About 3-(4-fluoro-3-methylphenyl)-5-[(3-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazole

3-(4-fluoro-3-methylphenyl)-5-[(3-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazole (PubChem CID 136549348) has the molecular formula C15H19FN4O and a molecular weight of 290.34 g/mol. Its IUPAC name is 3-(4-fluoro-3-methylphenyl)-5-[(3-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-fluoro-3-methylphenyl)-5-[(3-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
PubChem CID136549348
Molecular FormulaC15H19FN4O
Molecular Weight290.34 g/mol
Exact Mass290.15
IUPAC Name3-(4-fluoro-3-methylphenyl)-5-[(3-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
SMILESCc1cc(-c2noc(CN3CCNC(C)C3)n2)ccc1F
InChIInChI=1S/C15H19FN4O/c1-10-7-12(3-4-13(10)16)15-18-14(21-19-15)9-20-6-5-17-11(2)8-20/h3-4,7,11,17H,5-6,8-9H2,1-2H3
InChIKeyIMTHNILZKAPQQL-UHFFFAOYSA-N
XLogP1.98
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[(3R)-3-methylpiperazin-1-yl]methyl]-3-thiophen-3-yl-1,2,4-oxadiazole
CID 104975556
4-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,3-dimethylpiperazin-2-one
CID 126810836
3-(4-fluoro-3-methylphenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
CID 61371734
3-(3-chloro-4-fluorophenyl)-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 63092587
3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylazetidin-1-yl)propan-1-one
CID 100727819
1-[(2-fluoro-5-methylphenyl)methyl]-3-methylpiperazine
CID 83811097
(3S)-3-ethyl-4-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-2-one
CID 136585931
[1-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]methanol
CID 126803762
1-[(2R)-4-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]morpholin-2-yl]-N,N-dimethylmethanamine
CID 95345425
3-(3-fluoro-4-methylphenyl)-5-(thiomorpholin-4-ylmethyl)-1,2,4-oxadiazole
CID 51081883
3-(4-fluoro-3-methylphenyl)-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride
CID 120838758
3-(4-fluoro-3-methylphenyl)-5-(thiomorpholin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride
CID 119948241

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-3-methylphenyl)-5-[(3-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-fluoro-3-methylphenyl)-5-[(3-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazole (CID 136549348) is 3-(4-fluoro-3-methylphenyl)-5-[(3-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-fluoro-3-methylphenyl)-5-[(3-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-fluoro-3-methylphenyl)-5-[(3-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazole is Cc1cc(-c2noc(CN3CCNC(C)C3)n2)ccc1F.
What is the InChIKey of 3-(4-fluoro-3-methylphenyl)-5-[(3-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazole?
The InChIKey is IMTHNILZKAPQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN4O/c1-10-7-12(3-4-13(10)16)15-18-14(21-19-15)9-20-6-5-17-11(2)8-20/h3-4,7,11,17H,5-6,8-9H2,1-2H3.
What are the key properties of 3-(4-fluoro-3-methylphenyl)-5-[(3-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazole?
3-(4-fluoro-3-methylphenyl)-5-[(3-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazole has a molecular weight of 290.34 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-3-methylphenyl)-5-[(3-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 136549348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).