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

C20H28ClN5O2 — CID 120959178

IUPAC3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one;hydrochloride
SMILESCC(C)c1ccc(N2CCC(c3nc(C4CNCCN4C)no3)C2=O)cc1.Cl
InChIInChI=1S/C20H27N5O2.ClH/c1-13(2)14-4-6-15(7-5-14)25-10-8-16(20(25)26)19-22-18(23-27-19)17-12-21-9-11-24(17)3;/h4-7,13,16-17,21H,8-12H2,1-3H3;1H
InChIKeyLLMPALHLTQEFPP-UHFFFAOYSA-N
MW405.93 g/mol
LogP2.71
Rot. Bonds4

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

3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one;hydrochloride (PubChem CID 120959178) has the molecular formula C20H28ClN5O2 and a molecular weight of 405.93 g/mol. Its IUPAC name is 3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one;hydrochloride.

Molecular Properties

Compound Name3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one;hydrochloride
PubChem CID120959178
Molecular FormulaC20H28ClN5O2
Molecular Weight405.93 g/mol
Exact Mass405.19
IUPAC Name3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one;hydrochloride
SMILESCC(C)c1ccc(N2CCC(c3nc(C4CNCCN4C)no3)C2=O)cc1.Cl
InChIInChI=1S/C20H27N5O2.ClH/c1-13(2)14-4-6-15(7-5-14)25-10-8-16(20(25)26)19-22-18(23-27-19)17-12-21-9-11-24(17)3;/h4-7,13,16-17,21H,8-12H2,1-3H3;1H
InChIKeyLLMPALHLTQEFPP-UHFFFAOYSA-N
XLogP2.71
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.93
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,4-difluorophenyl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 120957146
3-(1-methylpiperazin-2-yl)-5-[2-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,2,4-oxadiazole
CID 120957348
1-methyl-2-(4-propan-2-ylphenyl)piperazine
CID 82021257
1-(2-methoxy-5-methylphenyl)-4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one;hydrochloride
CID 120956697
5-[2-(4-fluorophenyl)propyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120961645
4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-sulfonamide
CID 120957246
5-[2-(3,5-dichlorophenyl)cyclopropyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120956221
3-(1-methylpiperazin-2-yl)-5-(1-pyridin-3-ylethyl)-1,2,4-oxadiazole;hydrochloride
CID 120957055
5-[2-(4-ethylphenyl)propyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120956939
3-(1-methylpiperazin-2-yl)-5-(thiolan-2-yl)-1,2,4-oxadiazole
CID 120958493
4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one
CID 120958198
3-(1-methylpiperazin-2-yl)-5-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120957013

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one;hydrochloride?
The IUPAC name of 3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one;hydrochloride (CID 120959178) is 3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one;hydrochloride.
What is the SMILES notation for 3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one;hydrochloride?
The canonical SMILES for 3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one;hydrochloride is CC(C)c1ccc(N2CCC(c3nc(C4CNCCN4C)no3)C2=O)cc1.Cl.
What is the InChIKey of 3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one;hydrochloride?
The InChIKey is LLMPALHLTQEFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2.ClH/c1-13(2)14-4-6-15(7-5-14)25-10-8-16(20(25)26)19-22-18(23-27-19)17-12-21-9-11-24(17)3;/h4-7,13,16-17,21H,8-12H2,1-3H3;1H.
What are the key properties of 3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one;hydrochloride?
3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one;hydrochloride has a molecular weight of 405.93 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one;hydrochloride is sourced from PubChem (CID 120959178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).