1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride

C20H29Cl2N5O2 — CID 119840009

IUPAC1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride
SMILESCc1ccc(-c2noc(CN3CCN(C(=O)CC4CCCN4)CC3)n2)cc1.Cl.Cl
InChIInChI=1S/C20H27N5O2.2ClH/c1-15-4-6-16(7-5-15)20-22-18(27-23-20)14-24-9-11-25(12-10-24)19(26)13-17-3-2-8-21-17;;/h4-7,17,21H,2-3,8-14H2,1H3;2*1H
InChIKeyHXASKUWNDVVGTA-UHFFFAOYSA-N
MW442.39 g/mol
LogP2.67
Rot. Bonds5

About 1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride

1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride (PubChem CID 119840009) has the molecular formula C20H29Cl2N5O2 and a molecular weight of 442.39 g/mol. Its IUPAC name is 1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride.

Molecular Properties

Compound Name1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride
PubChem CID119840009
Molecular FormulaC20H29Cl2N5O2
Molecular Weight442.39 g/mol
Exact Mass441.17
IUPAC Name1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride
SMILESCc1ccc(-c2noc(CN3CCN(C(=O)CC4CCCN4)CC3)n2)cc1.Cl.Cl
InChIInChI=1S/C20H27N5O2.2ClH/c1-15-4-6-16(7-5-15)20-22-18(27-23-20)14-24-9-11-25(12-10-24)19(26)13-17-3-2-8-21-17;;/h4-7,17,21H,2-3,8-14H2,1H3;2*1H
InChIKeyHXASKUWNDVVGTA-UHFFFAOYSA-N
XLogP2.67
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.39
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone;dihydrochloride
CID 119840001
3-(4-methylphenyl)-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 16625869
3-[2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one
CID 42934980
(3-aminocyclohexyl)-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone;dihydrochloride
CID 119839983
1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-prop-2-enylsulfanylethanone
CID 55791253
[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-morpholin-4-ylmethanone
CID 31695976
1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-2-cyclohexylethanone
CID 53148666
1-(4-chlorophenyl)-4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]butane-1,4-dione
CID 134042188
[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 24611543
1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 30461958
1-[2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione
CID 24614306
4-[3-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-oxopropyl]benzonitrile
CID 134042337

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride?
The IUPAC name of 1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride (CID 119840009) is 1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride.
What is the SMILES notation for 1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride?
The canonical SMILES for 1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride is Cc1ccc(-c2noc(CN3CCN(C(=O)CC4CCCN4)CC3)n2)cc1.Cl.Cl.
What is the InChIKey of 1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride?
The InChIKey is HXASKUWNDVVGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2.2ClH/c1-15-4-6-16(7-5-15)20-22-18(27-23-20)14-24-9-11-25(12-10-24)19(26)13-17-3-2-8-21-17;;/h4-7,17,21H,2-3,8-14H2,1H3;2*1H.
What are the key properties of 1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride?
1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride has a molecular weight of 442.39 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride is sourced from PubChem (CID 119840009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).