[(2S)-1-benzylpyrrolidin-2-yl]-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone

C25H28ClN5O2 — CID 95349433

IUPAC[(2S)-1-benzylpyrrolidin-2-yl]-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
SMILESO=C([C@@H]1CCCN1Cc1ccccc1)N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1
InChIInChI=1S/C25H28ClN5O2/c26-21-10-8-20(9-11-21)24-27-23(33-28-24)18-29-13-15-30(16-14-29)25(32)22-7-4-12-31(22)17-19-5-2-1-3-6-19/h1-3,5-6,8-11,22H,4,7,12-18H2/t22-/m0/s1
InChIKeyFLBHIMGHEMTZNL-QFIPXVFZSA-N
MW465.99 g/mol
LogP3.70
Rot. Bonds6

About [(2S)-1-benzylpyrrolidin-2-yl]-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone

[(2S)-1-benzylpyrrolidin-2-yl]-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone (PubChem CID 95349433) has the molecular formula C25H28ClN5O2 and a molecular weight of 465.99 g/mol. Its IUPAC name is [(2S)-1-benzylpyrrolidin-2-yl]-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(2S)-1-benzylpyrrolidin-2-yl]-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
PubChem CID95349433
Molecular FormulaC25H28ClN5O2
Molecular Weight465.99 g/mol
Exact Mass465.19
IUPAC Name[(2S)-1-benzylpyrrolidin-2-yl]-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
SMILESO=C([C@@H]1CCCN1Cc1ccccc1)N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1
InChIInChI=1S/C25H28ClN5O2/c26-21-10-8-20(9-11-21)24-27-23(33-28-24)18-29-13-15-30(16-14-29)25(32)22-7-4-12-31(22)17-19-5-2-1-3-6-19/h1-3,5-6,8-11,22H,4,7,12-18H2/t22-/m0/s1
InChIKeyFLBHIMGHEMTZNL-QFIPXVFZSA-N
XLogP3.70
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.99
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-phenylmethoxyethanone
CID 55502619
(4-benzylpiperazin-1-yl)-[1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanone
CID 38151790
[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(5-phenylpyrazolidin-3-yl)methanone
CID 134051851
[(3S)-1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 41305841
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]methanone
CID 43933328
1-[(3R)-1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-3-phenylpropan-1-one
CID 25448073
[1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 43933262
[(2S)-1-benzylpiperidin-2-yl]-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methanone
CID 97219721
1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 43442013
1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-2-cyclohexylethanone
CID 53148666
(1-benzylpyrrolidin-2-yl)-pyrrolidin-1-ylmethanone
CID 23282646
1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 53148682

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-benzylpyrrolidin-2-yl]-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone?
The IUPAC name of [(2S)-1-benzylpyrrolidin-2-yl]-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone (CID 95349433) is [(2S)-1-benzylpyrrolidin-2-yl]-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [(2S)-1-benzylpyrrolidin-2-yl]-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for [(2S)-1-benzylpyrrolidin-2-yl]-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone is O=C([C@@H]1CCCN1Cc1ccccc1)N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1.
What is the InChIKey of [(2S)-1-benzylpyrrolidin-2-yl]-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone?
The InChIKey is FLBHIMGHEMTZNL-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H28ClN5O2/c26-21-10-8-20(9-11-21)24-27-23(33-28-24)18-29-13-15-30(16-14-29)25(32)22-7-4-12-31(22)17-19-5-2-1-3-6-19/h1-3,5-6,8-11,22H,4,7,12-18H2/t22-/m0/s1.
What are the key properties of [(2S)-1-benzylpyrrolidin-2-yl]-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone?
[(2S)-1-benzylpyrrolidin-2-yl]-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone has a molecular weight of 465.99 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-benzylpyrrolidin-2-yl]-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 95349433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).