1-[2-(4-ethylphenyl)piperazin-1-yl]-3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one

C21H24N6O2 — CID 120740014

IUPAC1-[2-(4-ethylphenyl)piperazin-1-yl]-3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
SMILESCCc1ccc(C2CNCCN2C(=O)CCc2nc(-c3ncccn3)no2)cc1
InChIInChI=1S/C21H24N6O2/c1-2-15-4-6-16(7-5-15)17-14-22-12-13-27(17)19(28)9-8-18-25-21(26-29-18)20-23-10-3-11-24-20/h3-7,10-11,17,22H,2,8-9,12-14H2,1H3
InChIKeyCNCIPECIXWZQMJ-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.19
Rot. Bonds6

About 1-[2-(4-ethylphenyl)piperazin-1-yl]-3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one

1-[2-(4-ethylphenyl)piperazin-1-yl]-3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one (PubChem CID 120740014) has the molecular formula C21H24N6O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is 1-[2-(4-ethylphenyl)piperazin-1-yl]-3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one.

Molecular Properties

Compound Name1-[2-(4-ethylphenyl)piperazin-1-yl]-3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
PubChem CID120740014
Molecular FormulaC21H24N6O2
Molecular Weight392.46 g/mol
Exact Mass392.20
IUPAC Name1-[2-(4-ethylphenyl)piperazin-1-yl]-3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
SMILESCCc1ccc(C2CNCCN2C(=O)CCc2nc(-c3ncccn3)no2)cc1
InChIInChI=1S/C21H24N6O2/c1-2-15-4-6-16(7-5-15)17-14-22-12-13-27(17)19(28)9-8-18-25-21(26-29-18)20-23-10-3-11-24-20/h3-7,10-11,17,22H,2,8-9,12-14H2,1H3
InChIKeyCNCIPECIXWZQMJ-UHFFFAOYSA-N
XLogP2.19
TPSA97.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-(4-ethylphenyl)piperazin-1-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 120740170
1-[2-(4-ethylphenyl)piperazin-1-yl]butan-1-one
CID 120740551
1-[2-(3-fluorophenyl)piperazin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one;dihydrochloride
CID 120737519
1-(2-methylpiperazin-1-yl)-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one;dihydrochloride
CID 119472580
1-[2-(4-ethylphenyl)piperazin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone
CID 120740176
3-[3-(furan-3-yl)-1,2,4-oxadiazol-5-yl]-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
CID 120729445
1-[2-(4-ethylphenyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 120741031
3-(1H-benzimidazol-2-yl)-1-[2-(4-ethylphenyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 120740153
2-(1,2-benzoxazol-3-yl)-1-[2-(4-ethylphenyl)piperazin-1-yl]ethanone
CID 120740495
[2-(4-ethylphenyl)piperazin-1-yl]-(3-pyridin-2-yl-1,2-oxazol-5-yl)methanone;dihydrochloride
CID 120740792
[2-(4-ethylphenyl)piperazin-1-yl]-(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone
CID 120740905
1-[2-(3-fluorophenyl)piperazin-1-yl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 120737020

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-ethylphenyl)piperazin-1-yl]-3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one?
The IUPAC name of 1-[2-(4-ethylphenyl)piperazin-1-yl]-3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one (CID 120740014) is 1-[2-(4-ethylphenyl)piperazin-1-yl]-3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one.
What is the SMILES notation for 1-[2-(4-ethylphenyl)piperazin-1-yl]-3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one?
The canonical SMILES for 1-[2-(4-ethylphenyl)piperazin-1-yl]-3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one is CCc1ccc(C2CNCCN2C(=O)CCc2nc(-c3ncccn3)no2)cc1.
What is the InChIKey of 1-[2-(4-ethylphenyl)piperazin-1-yl]-3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one?
The InChIKey is CNCIPECIXWZQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2/c1-2-15-4-6-16(7-5-15)17-14-22-12-13-27(17)19(28)9-8-18-25-21(26-29-18)20-23-10-3-11-24-20/h3-7,10-11,17,22H,2,8-9,12-14H2,1H3.
What are the key properties of 1-[2-(4-ethylphenyl)piperazin-1-yl]-3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one?
1-[2-(4-ethylphenyl)piperazin-1-yl]-3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one has a molecular weight of 392.46 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-ethylphenyl)piperazin-1-yl]-3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one is sourced from PubChem (CID 120740014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).