4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one

C14H16N4O2 — CID 36925300

IUPAC4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one
SMILESCc1cccc(-c2noc(CN3CCNC(=O)C3)n2)c1
InChIInChI=1S/C14H16N4O2/c1-10-3-2-4-11(7-10)14-16-13(20-17-14)9-18-6-5-15-12(19)8-18/h2-4,7H,5-6,8-9H2,1H3,(H,15,19)
InChIKeyZMBQNUCQTIUPMK-UHFFFAOYSA-N
MW272.31 g/mol
LogP0.98
Rot. Bonds3

About 4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one

4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one (PubChem CID 36925300) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one.

Molecular Properties

Compound Name4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one
PubChem CID36925300
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one
SMILESCc1cccc(-c2noc(CN3CCNC(=O)C3)n2)c1
InChIInChI=1S/C14H16N4O2/c1-10-3-2-4-11(7-10)14-16-13(20-17-14)9-18-6-5-15-12(19)8-18/h2-4,7H,5-6,8-9H2,1H3,(H,15,19)
InChIKeyZMBQNUCQTIUPMK-UHFFFAOYSA-N
XLogP0.98
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-2-one
CID 8962629
5-(1,4-diazepan-1-ylmethyl)-3-(3-methylphenyl)-1,2,4-oxadiazole;hydrochloride
CID 119906013
4-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one
CID 37264714
2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione
CID 17380564
3-(4-methoxyphenyl)-5-[[4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 55648707
3-(3-methylphenyl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
CID 2997220
(4-fluorophenyl)-[4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 36954997
1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 119904127
1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-ol
CID 47028787
4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one
CID 51102971
(2R)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 119913908
1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43929866

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one?
The IUPAC name of 4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one (CID 36925300) is 4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one.
What is the SMILES notation for 4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one?
The canonical SMILES for 4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one is Cc1cccc(-c2noc(CN3CCNC(=O)C3)n2)c1.
What is the InChIKey of 4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one?
The InChIKey is ZMBQNUCQTIUPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-10-3-2-4-11(7-10)14-16-13(20-17-14)9-18-6-5-15-12(19)8-18/h2-4,7H,5-6,8-9H2,1H3,(H,15,19).
What are the key properties of 4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one?
4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one has a molecular weight of 272.31 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one is sourced from PubChem (CID 36925300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).