5-[(2-methylphenyl)methyl]-3-(1-piperazin-1-ylethyl)-1,2,4-oxadiazole

C16H22N4O — CID 63343354

IUPAC5-[(2-methylphenyl)methyl]-3-(1-piperazin-1-ylethyl)-1,2,4-oxadiazole
SMILESCc1ccccc1Cc1nc(C(C)N2CCNCC2)no1
InChIInChI=1S/C16H22N4O/c1-12-5-3-4-6-14(12)11-15-18-16(19-21-15)13(2)20-9-7-17-8-10-20/h3-6,13,17H,7-11H2,1-2H3
InChIKeyIHQAFGNWCOPLLJ-UHFFFAOYSA-N
MW286.38 g/mol
LogP1.94
Rot. Bonds4

About 5-[(2-methylphenyl)methyl]-3-(1-piperazin-1-ylethyl)-1,2,4-oxadiazole

5-[(2-methylphenyl)methyl]-3-(1-piperazin-1-ylethyl)-1,2,4-oxadiazole (PubChem CID 63343354) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 5-[(2-methylphenyl)methyl]-3-(1-piperazin-1-ylethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(2-methylphenyl)methyl]-3-(1-piperazin-1-ylethyl)-1,2,4-oxadiazole
PubChem CID63343354
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name5-[(2-methylphenyl)methyl]-3-(1-piperazin-1-ylethyl)-1,2,4-oxadiazole
SMILESCc1ccccc1Cc1nc(C(C)N2CCNCC2)no1
InChIInChI=1S/C16H22N4O/c1-12-5-3-4-6-14(12)11-15-18-16(19-21-15)13(2)20-9-7-17-8-10-20/h3-6,13,17H,7-11H2,1-2H3
InChIKeyIHQAFGNWCOPLLJ-UHFFFAOYSA-N
XLogP1.94
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2-phenylethyl)-3-(1-piperazin-1-ylethyl)-1,2,4-oxadiazole
CID 63343102
5-[(3-fluorophenyl)methyl]-3-(1-piperazin-1-ylethyl)-1,2,4-oxadiazole
CID 63343191
3-(1-piperazin-1-ylethyl)-5-(2,3,3-trimethylbutyl)-1,2,4-oxadiazole
CID 63834040
5-(5-methyl-1,2-oxazol-4-yl)-3-(1-piperazin-1-ylethyl)-1,2,4-oxadiazole
CID 55202377
2-[5-[2-(2-methylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 62653872
1-[(1S)-1-(2-methylphenyl)ethyl]piperazine;dihydrochloride
CID 171280303
5-(3-bromothiophen-2-yl)-3-(1-piperazin-1-ylethyl)-1,2,4-oxadiazole
CID 63796485
5-(1,5-dimethylpyrazol-4-yl)-3-(1-piperazin-1-ylethyl)-1,2,4-oxadiazole
CID 63343323
5-(2-methoxy-3-pyridinyl)-3-(1-piperazin-1-ylethyl)-1,2,4-oxadiazole
CID 63343186
5-[3-(1-piperazin-1-ylethyl)-1,2,4-oxadiazol-5-yl]-1H-pyridin-2-one
CID 136710780
1-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]ethanamine
CID 115004592
3-[5-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]morpholine;hydrochloride
CID 75484037

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylphenyl)methyl]-3-(1-piperazin-1-ylethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(2-methylphenyl)methyl]-3-(1-piperazin-1-ylethyl)-1,2,4-oxadiazole (CID 63343354) is 5-[(2-methylphenyl)methyl]-3-(1-piperazin-1-ylethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(2-methylphenyl)methyl]-3-(1-piperazin-1-ylethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(2-methylphenyl)methyl]-3-(1-piperazin-1-ylethyl)-1,2,4-oxadiazole is Cc1ccccc1Cc1nc(C(C)N2CCNCC2)no1.
What is the InChIKey of 5-[(2-methylphenyl)methyl]-3-(1-piperazin-1-ylethyl)-1,2,4-oxadiazole?
The InChIKey is IHQAFGNWCOPLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-12-5-3-4-6-14(12)11-15-18-16(19-21-15)13(2)20-9-7-17-8-10-20/h3-6,13,17H,7-11H2,1-2H3.
What are the key properties of 5-[(2-methylphenyl)methyl]-3-(1-piperazin-1-ylethyl)-1,2,4-oxadiazole?
5-[(2-methylphenyl)methyl]-3-(1-piperazin-1-ylethyl)-1,2,4-oxadiazole has a molecular weight of 286.38 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylphenyl)methyl]-3-(1-piperazin-1-ylethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 63343354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).