3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylpiperazin-1-yl)propan-1-one;hydrochloride

C17H23ClN4O3 — CID 119580091

IUPAC3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylpiperazin-1-yl)propan-1-one;hydrochloride
SMILESCOc1ccc(-c2noc(CCC(=O)N3CCNC(C)C3)n2)cc1.Cl
InChIInChI=1S/C17H22N4O3.ClH/c1-12-11-21(10-9-18-12)16(22)8-7-15-19-17(20-24-15)13-3-5-14(23-2)6-4-13;/h3-6,12,18H,7-11H2,1-2H3;1H
InChIKeyJEHGJKLDGULFMG-UHFFFAOYSA-N
MW366.85 g/mol
LogP1.92
Rot. Bonds5

About 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylpiperazin-1-yl)propan-1-one;hydrochloride

3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylpiperazin-1-yl)propan-1-one;hydrochloride (PubChem CID 119580091) has the molecular formula C17H23ClN4O3 and a molecular weight of 366.85 g/mol. Its IUPAC name is 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylpiperazin-1-yl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylpiperazin-1-yl)propan-1-one;hydrochloride
PubChem CID119580091
Molecular FormulaC17H23ClN4O3
Molecular Weight366.85 g/mol
Exact Mass366.15
IUPAC Name3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylpiperazin-1-yl)propan-1-one;hydrochloride
SMILESCOc1ccc(-c2noc(CCC(=O)N3CCNC(C)C3)n2)cc1.Cl
InChIInChI=1S/C17H22N4O3.ClH/c1-12-11-21(10-9-18-12)16(22)8-7-15-19-17(20-24-15)13-3-5-14(23-2)6-4-13;/h3-6,12,18H,7-11H2,1-2H3;1H
InChIKeyJEHGJKLDGULFMG-UHFFFAOYSA-N
XLogP1.92
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one
CID 78835844
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-phenylpiperidin-1-yl)propan-1-one
CID 46539168
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-1-one;hydrochloride
CID 120658030
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 119635690
2-(4-methoxyphenyl)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119577033
3-fluoro-1-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]pyrrolidine-3-carboxylic acid
CID 119259197
2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 92687613
3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride
CID 119470613
3-[1-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperidin-4-yl]-1,3-oxazolidin-2-one
CID 5154956
1-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-N-phenylpiperidine-3-carboxamide
CID 134011729
1-(2,6-dimethylmorpholin-4-yl)-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 55570142
4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
CID 119539652

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylpiperazin-1-yl)propan-1-one;hydrochloride?
The IUPAC name of 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylpiperazin-1-yl)propan-1-one;hydrochloride (CID 119580091) is 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylpiperazin-1-yl)propan-1-one;hydrochloride.
What is the SMILES notation for 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylpiperazin-1-yl)propan-1-one;hydrochloride?
The canonical SMILES for 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylpiperazin-1-yl)propan-1-one;hydrochloride is COc1ccc(-c2noc(CCC(=O)N3CCNC(C)C3)n2)cc1.Cl.
What is the InChIKey of 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylpiperazin-1-yl)propan-1-one;hydrochloride?
The InChIKey is JEHGJKLDGULFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3.ClH/c1-12-11-21(10-9-18-12)16(22)8-7-15-19-17(20-24-15)13-3-5-14(23-2)6-4-13;/h3-6,12,18H,7-11H2,1-2H3;1H.
What are the key properties of 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylpiperazin-1-yl)propan-1-one;hydrochloride?
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylpiperazin-1-yl)propan-1-one;hydrochloride has a molecular weight of 366.85 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylpiperazin-1-yl)propan-1-one;hydrochloride is sourced from PubChem (CID 119580091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).