2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-(3-methylpiperazin-1-yl)ethanone

C16H20N4O3 — CID 42764952

IUPAC2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-(3-methylpiperazin-1-yl)ethanone
SMILESCOc1cccc(-c2nc(CC(=O)N3CCNC(C)C3)no2)c1
InChIInChI=1S/C16H20N4O3/c1-11-10-20(7-6-17-11)15(21)9-14-18-16(23-19-14)12-4-3-5-13(8-12)22-2/h3-5,8,11,17H,6-7,9-10H2,1-2H3
InChIKeyAIEHGBNEDCZBKX-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.11
Rot. Bonds4

About 2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-(3-methylpiperazin-1-yl)ethanone

2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-(3-methylpiperazin-1-yl)ethanone (PubChem CID 42764952) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-(3-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-(3-methylpiperazin-1-yl)ethanone
PubChem CID42764952
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-(3-methylpiperazin-1-yl)ethanone
SMILESCOc1cccc(-c2nc(CC(=O)N3CCNC(C)C3)no2)c1
InChIInChI=1S/C16H20N4O3/c1-11-10-20(7-6-17-11)15(21)9-14-18-16(23-19-14)12-4-3-5-13(8-12)22-2/h3-5,8,11,17H,6-7,9-10H2,1-2H3
InChIKeyAIEHGBNEDCZBKX-UHFFFAOYSA-N
XLogP1.11
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]acetyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one
CID 3688994
1-[(2R)-4-[2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]acetyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one
CID 7218726
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]ethanone
CID 42764930
2-(4-methoxyphenyl)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119577033
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylpiperazin-1-yl)propan-1-one;hydrochloride
CID 119580091
2-(3-methoxyphenyl)-1-[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]ethanone
CID 53121815
2-(2,5-dimethoxyphenyl)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119578268
2-methyl-1-[2-methyl-4-[2-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]acetyl]piperazin-1-yl]propan-1-one
CID 4031832
ethyl (2S)-4-[[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-methylpiperazine-1-carboxylate
CID 129362734
2-(2,6-dimethoxyphenyl)-1-(3-methylpiperazin-1-yl)ethanone
CID 119579172
1-[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 53121854
1-[(2S)-2-methyl-4-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 7201767

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-(3-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-(3-methylpiperazin-1-yl)ethanone (CID 42764952) is 2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-(3-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-(3-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-(3-methylpiperazin-1-yl)ethanone is COc1cccc(-c2nc(CC(=O)N3CCNC(C)C3)no2)c1.
What is the InChIKey of 2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-(3-methylpiperazin-1-yl)ethanone?
The InChIKey is AIEHGBNEDCZBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-11-10-20(7-6-17-11)15(21)9-14-18-16(23-19-14)12-4-3-5-13(8-12)22-2/h3-5,8,11,17H,6-7,9-10H2,1-2H3.
What are the key properties of 2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-(3-methylpiperazin-1-yl)ethanone?
2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-(3-methylpiperazin-1-yl)ethanone has a molecular weight of 316.36 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-(3-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 42764952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).