[2-(4-ethylphenyl)piperazin-1-yl]-(3-pyridin-2-yl-1,2-oxazol-5-yl)methanone;dihydrochloride

C21H24Cl2N4O2 — CID 120740792

IUPAC[2-(4-ethylphenyl)piperazin-1-yl]-(3-pyridin-2-yl-1,2-oxazol-5-yl)methanone;dihydrochloride
SMILESCCc1ccc(C2CNCCN2C(=O)c2cc(-c3ccccn3)no2)cc1.Cl.Cl
InChIInChI=1S/C21H22N4O2.2ClH/c1-2-15-6-8-16(9-7-15)19-14-22-11-12-25(19)21(26)20-13-18(24-27-20)17-5-3-4-10-23-17;;/h3-10,13,19,22H,2,11-12,14H2,1H3;2*1H
InChIKeyYIUISVWXMZJSQU-UHFFFAOYSA-N
MW435.36 g/mol
LogP3.93
Rot. Bonds4

About [2-(4-ethylphenyl)piperazin-1-yl]-(3-pyridin-2-yl-1,2-oxazol-5-yl)methanone;dihydrochloride

[2-(4-ethylphenyl)piperazin-1-yl]-(3-pyridin-2-yl-1,2-oxazol-5-yl)methanone;dihydrochloride (PubChem CID 120740792) has the molecular formula C21H24Cl2N4O2 and a molecular weight of 435.36 g/mol. Its IUPAC name is [2-(4-ethylphenyl)piperazin-1-yl]-(3-pyridin-2-yl-1,2-oxazol-5-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name[2-(4-ethylphenyl)piperazin-1-yl]-(3-pyridin-2-yl-1,2-oxazol-5-yl)methanone;dihydrochloride
PubChem CID120740792
Molecular FormulaC21H24Cl2N4O2
Molecular Weight435.36 g/mol
Exact Mass434.13
IUPAC Name[2-(4-ethylphenyl)piperazin-1-yl]-(3-pyridin-2-yl-1,2-oxazol-5-yl)methanone;dihydrochloride
SMILESCCc1ccc(C2CNCCN2C(=O)c2cc(-c3ccccn3)no2)cc1.Cl.Cl
InChIInChI=1S/C21H22N4O2.2ClH/c1-2-15-6-8-16(9-7-15)19-14-22-11-12-25(19)21(26)20-13-18(24-27-20)17-5-3-4-10-23-17;;/h3-10,13,19,22H,2,11-12,14H2,1H3;2*1H
InChIKeyYIUISVWXMZJSQU-UHFFFAOYSA-N
XLogP3.93
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.36
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(1-methylimidazol-2-yl)piperazin-1-yl]-(3-pyridin-2-yl-1,2-oxazol-5-yl)methanone
CID 120879950
[2-(4-ethylphenyl)piperazin-1-yl]-(4-methyl-2-pyridin-2-yl-1,3-thiazol-5-yl)methanone
CID 120741303
1-[2-(4-ethylphenyl)piperazin-1-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 120740170
[2-(4-ethylphenyl)piperazin-1-yl]-(1H-indazol-3-yl)methanone;hydrochloride
CID 120741702
[2-(4-ethylphenyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone;hydrochloride
CID 120740490
[2-(4-ethylphenyl)piperazin-1-yl]-imidazo[1,2-a]pyrazin-8-ylmethanone;dihydrochloride
CID 120741050
1-[2-(4-ethylphenyl)piperazin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone
CID 120740176
[2-(4-ethylphenyl)piperazin-1-yl]-(5-methylsulfanylfuran-2-yl)methanone;hydrochloride
CID 120741554
[2-(4-ethylphenyl)piperazin-1-yl]-(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone
CID 120740905
1-[2-(4-ethylphenyl)piperazin-1-yl]-3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 120740014
1-[2-(4-ethylphenyl)piperazin-1-yl]-2-phenoxyethanone;hydrochloride
CID 120741482
[3-(4-methylphenyl)-1,2-oxazol-5-yl]-(2-pyridin-3-ylpiperazin-1-yl)methanone
CID 120729069

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethylphenyl)piperazin-1-yl]-(3-pyridin-2-yl-1,2-oxazol-5-yl)methanone;dihydrochloride?
The IUPAC name of [2-(4-ethylphenyl)piperazin-1-yl]-(3-pyridin-2-yl-1,2-oxazol-5-yl)methanone;dihydrochloride (CID 120740792) is [2-(4-ethylphenyl)piperazin-1-yl]-(3-pyridin-2-yl-1,2-oxazol-5-yl)methanone;dihydrochloride.
What is the SMILES notation for [2-(4-ethylphenyl)piperazin-1-yl]-(3-pyridin-2-yl-1,2-oxazol-5-yl)methanone;dihydrochloride?
The canonical SMILES for [2-(4-ethylphenyl)piperazin-1-yl]-(3-pyridin-2-yl-1,2-oxazol-5-yl)methanone;dihydrochloride is CCc1ccc(C2CNCCN2C(=O)c2cc(-c3ccccn3)no2)cc1.Cl.Cl.
What is the InChIKey of [2-(4-ethylphenyl)piperazin-1-yl]-(3-pyridin-2-yl-1,2-oxazol-5-yl)methanone;dihydrochloride?
The InChIKey is YIUISVWXMZJSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2.2ClH/c1-2-15-6-8-16(9-7-15)19-14-22-11-12-25(19)21(26)20-13-18(24-27-20)17-5-3-4-10-23-17;;/h3-10,13,19,22H,2,11-12,14H2,1H3;2*1H.
What are the key properties of [2-(4-ethylphenyl)piperazin-1-yl]-(3-pyridin-2-yl-1,2-oxazol-5-yl)methanone;dihydrochloride?
[2-(4-ethylphenyl)piperazin-1-yl]-(3-pyridin-2-yl-1,2-oxazol-5-yl)methanone;dihydrochloride has a molecular weight of 435.36 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethylphenyl)piperazin-1-yl]-(3-pyridin-2-yl-1,2-oxazol-5-yl)methanone;dihydrochloride is sourced from PubChem (CID 120740792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).