4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-1-pentan-3-ylpyrrolidin-2-one

C24H33N5O3 — CID 112827875

IUPAC4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-1-pentan-3-ylpyrrolidin-2-one
SMILESCCC(CC)N1CC(C(=O)N2CCN(Cc3nc(-c4ccc(C)cc4)no3)CC2)CC1=O
InChIInChI=1S/C24H33N5O3/c1-4-20(5-2)29-15-19(14-22(29)30)24(31)28-12-10-27(11-13-28)16-21-25-23(26-32-21)18-8-6-17(3)7-9-18/h6-9,19-20H,4-5,10-16H2,1-3H3
InChIKeyABNCELJJIUQFCD-UHFFFAOYSA-N
MW439.56 g/mol
LogP2.73
Rot. Bonds7

About 4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-1-pentan-3-ylpyrrolidin-2-one

4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-1-pentan-3-ylpyrrolidin-2-one (PubChem CID 112827875) has the molecular formula C24H33N5O3 and a molecular weight of 439.56 g/mol. Its IUPAC name is 4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-1-pentan-3-ylpyrrolidin-2-one.

Molecular Properties

Compound Name4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-1-pentan-3-ylpyrrolidin-2-one
PubChem CID112827875
Molecular FormulaC24H33N5O3
Molecular Weight439.56 g/mol
Exact Mass439.26
IUPAC Name4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-1-pentan-3-ylpyrrolidin-2-one
SMILESCCC(CC)N1CC(C(=O)N2CCN(Cc3nc(-c4ccc(C)cc4)no3)CC2)CC1=O
InChIInChI=1S/C24H33N5O3/c1-4-20(5-2)29-15-19(14-22(29)30)24(31)28-12-10-27(11-13-28)16-21-25-23(26-32-21)18-8-6-17(3)7-9-18/h6-9,19-20H,4-5,10-16H2,1-3H3
InChIKeyABNCELJJIUQFCD-UHFFFAOYSA-N
XLogP2.73
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-chlorophenyl)-4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 134042174
[1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 43930302
[1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-piperidin-1-ylmethanone
CID 43930303
tert-butyl 3-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]piperidine-1-carboxylate
CID 24611546
(3-aminocyclohexyl)-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone;dihydrochloride
CID 119839983
[4-(benzenesulfonyl)piperazin-1-yl]-[1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanone
CID 38142418
[1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 38147632
2-amino-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone;dihydrochloride
CID 119840001
[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-morpholin-4-ylmethanone
CID 31695976
(4-ethylpiperazin-1-yl)-[1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanone
CID 38148901
[4-(2-methoxyphenyl)piperazin-1-yl]-[1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanone
CID 38141711
[4-(4-fluorophenyl)piperazin-1-yl]-[1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]methanone
CID 43930403

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-1-pentan-3-ylpyrrolidin-2-one?
The IUPAC name of 4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-1-pentan-3-ylpyrrolidin-2-one (CID 112827875) is 4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-1-pentan-3-ylpyrrolidin-2-one.
What is the SMILES notation for 4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-1-pentan-3-ylpyrrolidin-2-one?
The canonical SMILES for 4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-1-pentan-3-ylpyrrolidin-2-one is CCC(CC)N1CC(C(=O)N2CCN(Cc3nc(-c4ccc(C)cc4)no3)CC2)CC1=O.
What is the InChIKey of 4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-1-pentan-3-ylpyrrolidin-2-one?
The InChIKey is ABNCELJJIUQFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O3/c1-4-20(5-2)29-15-19(14-22(29)30)24(31)28-12-10-27(11-13-28)16-21-25-23(26-32-21)18-8-6-17(3)7-9-18/h6-9,19-20H,4-5,10-16H2,1-3H3.
What are the key properties of 4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-1-pentan-3-ylpyrrolidin-2-one?
4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-1-pentan-3-ylpyrrolidin-2-one has a molecular weight of 439.56 g/mol, XLogP of 2.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-1-pentan-3-ylpyrrolidin-2-one is sourced from PubChem (CID 112827875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).