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

C18H25ClN4O2 — CID 120961286

IUPAC1-(2,5-dimethylphenyl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride
SMILESCc1ccc(C)c(C(=O)CCc2nc(C3CNCCN3C)no2)c1.Cl
InChIInChI=1S/C18H24N4O2.ClH/c1-12-4-5-13(2)14(10-12)16(23)6-7-17-20-18(21-24-17)15-11-19-8-9-22(15)3;/h4-5,10,15,19H,6-9,11H2,1-3H3;1H
InChIKeyRTHYHSDBZJKSOY-UHFFFAOYSA-N
MW364.88 g/mol
LogP2.50
Rot. Bonds5

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

1-(2,5-dimethylphenyl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride (PubChem CID 120961286) has the molecular formula C18H25ClN4O2 and a molecular weight of 364.88 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride
PubChem CID120961286
Molecular FormulaC18H25ClN4O2
Molecular Weight364.88 g/mol
Exact Mass364.17
IUPAC Name1-(2,5-dimethylphenyl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride
SMILESCc1ccc(C)c(C(=O)CCc2nc(C3CNCCN3C)no2)c1.Cl
InChIInChI=1S/C18H24N4O2.ClH/c1-12-4-5-13(2)14(10-12)16(23)6-7-17-20-18(21-24-17)15-11-19-8-9-22(15)3;/h4-5,10,15,19H,6-9,11H2,1-3H3;1H
InChIKeyRTHYHSDBZJKSOY-UHFFFAOYSA-N
XLogP2.50
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.88
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,5-dimethylthiophen-3-yl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride
CID 120957465
1-(2,3-dihydro-1H-inden-5-yl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride
CID 120959514
1-(2,3-dihydro-1H-inden-5-yl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 120959515
1-(3-fluoro-4-methoxyphenyl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride
CID 120956491
4-fluoro-N-[2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide;hydrochloride
CID 120956345
5-[2-(3-methylphenoxy)ethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120957592
4-tert-butyl-N-[2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide;hydrochloride
CID 120959598
5-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120960836
3-(1-methylpiperazin-2-yl)-5-[2-(2,3,5-trimethylphenoxy)ethyl]-1,2,4-oxadiazole;hydrochloride
CID 120957753
3-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]-1-(2,5-dimethylphenyl)propan-1-one;hydrochloride
CID 120858607
3-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-1-(2,5-dimethylphenyl)propan-1-one;hydrochloride
CID 120850125
4-[2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]ethoxy]benzamide;hydrochloride
CID 120961454

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride?
The IUPAC name of 1-(2,5-dimethylphenyl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride (CID 120961286) is 1-(2,5-dimethylphenyl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride?
The canonical SMILES for 1-(2,5-dimethylphenyl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride is Cc1ccc(C)c(C(=O)CCc2nc(C3CNCCN3C)no2)c1.Cl.
What is the InChIKey of 1-(2,5-dimethylphenyl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride?
The InChIKey is RTHYHSDBZJKSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2.ClH/c1-12-4-5-13(2)14(10-12)16(23)6-7-17-20-18(21-24-17)15-11-19-8-9-22(15)3;/h4-5,10,15,19H,6-9,11H2,1-3H3;1H.
What are the key properties of 1-(2,5-dimethylphenyl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride?
1-(2,5-dimethylphenyl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride has a molecular weight of 364.88 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 120961286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).