1-[4-[4-[5-[(2S)-1-(3-phenylpropyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone

C26H32N6O2 — CID 51136816

IUPAC1-[4-[4-[5-[(2S)-1-(3-phenylpropyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(-c3noc([C@@H]4CCCN4CCCc4ccccc4)n3)ccn2)CC1
InChIInChI=1S/C26H32N6O2/c1-20(33)30-15-17-32(18-16-30)24-19-22(11-12-27-24)25-28-26(34-29-25)23-10-6-14-31(23)13-5-9-21-7-3-2-4-8-21/h2-4,7-8,11-12,19,23H,5-6,9-10,13-18H2,1H3/t23-/m0/s1
InChIKeyXZSWNNACNLFVIJ-QHCPKHFHSA-N
MW460.58 g/mol
LogP3.57
Rot. Bonds7

About 1-[4-[4-[5-[(2S)-1-(3-phenylpropyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone

1-[4-[4-[5-[(2S)-1-(3-phenylpropyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone (PubChem CID 51136816) has the molecular formula C26H32N6O2 and a molecular weight of 460.58 g/mol. Its IUPAC name is 1-[4-[4-[5-[(2S)-1-(3-phenylpropyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[5-[(2S)-1-(3-phenylpropyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone
PubChem CID51136816
Molecular FormulaC26H32N6O2
Molecular Weight460.58 g/mol
Exact Mass460.26
IUPAC Name1-[4-[4-[5-[(2S)-1-(3-phenylpropyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(-c3noc([C@@H]4CCCN4CCCc4ccccc4)n3)ccn2)CC1
InChIInChI=1S/C26H32N6O2/c1-20(33)30-15-17-32(18-16-30)24-19-22(11-12-27-24)25-28-26(34-29-25)23-10-6-14-31(23)13-5-9-21-7-3-2-4-8-21/h2-4,7-8,11-12,19,23H,5-6,9-10,13-18H2,1H3/t23-/m0/s1
InChIKeyXZSWNNACNLFVIJ-QHCPKHFHSA-N
XLogP3.57
TPSA78.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-[4-[5-[(2S)-1-(3-phenylpropyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

1-[4-[4-[5-[1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone
CID 75614823
1-[4-[4-[5-[(2S)-1-[(2-methylphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone
CID 51136828
1-[4-[4-[5-[1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone
CID 75614838
1-[4-[4-[5-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone
CID 75614834
1-[4-[2-[3-[2-(4-acetylpiperazin-1-yl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]piperidin-1-yl]ethanone
CID 75614802
1-[4-[4-[5-(1-cyclohexylpyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone
CID 75614809
4-[5-[5-[1-(3-phenylpropyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]morpholine
CID 75131204
1-[2-[3-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenoxyethanone
CID 68690074
5-[(2R)-1-benzylpyrrolidin-2-yl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 95147378
5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pentan-1-ol
CID 111110263
1-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 91888653
5-cyclopropyl-3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,2,4-oxadiazole
CID 155952563

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[5-[(2S)-1-(3-phenylpropyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[5-[(2S)-1-(3-phenylpropyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone (CID 51136816) is 1-[4-[4-[5-[(2S)-1-(3-phenylpropyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[5-[(2S)-1-(3-phenylpropyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[5-[(2S)-1-(3-phenylpropyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2cc(-c3noc([C@@H]4CCCN4CCCc4ccccc4)n3)ccn2)CC1.
What is the InChIKey of 1-[4-[4-[5-[(2S)-1-(3-phenylpropyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone?
The InChIKey is XZSWNNACNLFVIJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H32N6O2/c1-20(33)30-15-17-32(18-16-30)24-19-22(11-12-27-24)25-28-26(34-29-25)23-10-6-14-31(23)13-5-9-21-7-3-2-4-8-21/h2-4,7-8,11-12,19,23H,5-6,9-10,13-18H2,1H3/t23-/m0/s1.
What are the key properties of 1-[4-[4-[5-[(2S)-1-(3-phenylpropyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone?
1-[4-[4-[5-[(2S)-1-(3-phenylpropyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone has a molecular weight of 460.58 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[5-[(2S)-1-(3-phenylpropyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 51136816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).