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

C25H30N6O2 — CID 51136828

IUPAC1-[4-[4-[5-[(2S)-1-[(2-methylphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(-c3noc([C@@H]4CCCN4Cc4ccccc4C)n3)ccn2)CC1
InChIInChI=1S/C25H30N6O2/c1-18-6-3-4-7-21(18)17-31-11-5-8-22(31)25-27-24(28-33-25)20-9-10-26-23(16-20)30-14-12-29(13-15-30)19(2)32/h3-4,6-7,9-10,16,22H,5,8,11-15,17H2,1-2H3/t22-/m0/s1
InChIKeyYZEGBVNTCGMZDW-QFIPXVFZSA-N
MW446.56 g/mol
LogP3.45
Rot. Bonds5

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

1-[4-[4-[5-[(2S)-1-[(2-methylphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone (PubChem CID 51136828) has the molecular formula C25H30N6O2 and a molecular weight of 446.56 g/mol. Its IUPAC name is 1-[4-[4-[5-[(2S)-1-[(2-methylphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[5-[(2S)-1-[(2-methylphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone
PubChem CID51136828
Molecular FormulaC25H30N6O2
Molecular Weight446.56 g/mol
Exact Mass446.24
IUPAC Name1-[4-[4-[5-[(2S)-1-[(2-methylphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(-c3noc([C@@H]4CCCN4Cc4ccccc4C)n3)ccn2)CC1
InChIInChI=1S/C25H30N6O2/c1-18-6-3-4-7-21(18)17-31-11-5-8-22(31)25-27-24(28-33-25)20-9-10-26-23(16-20)30-14-12-29(13-15-30)19(2)32/h3-4,6-7,9-10,16,22H,5,8,11-15,17H2,1-2H3/t22-/m0/s1
InChIKeyYZEGBVNTCGMZDW-QFIPXVFZSA-N
XLogP3.45
TPSA78.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-[4-[5-[(2S)-1-[(2-methylphenyl)methyl]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-[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-[(2S)-1-(3-phenylpropyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone
CID 51136816
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-[4-[5-[1-(1H-indol-3-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]morpholine
CID 75130983
4-methoxy-N-[5-[5-[(2S)-1-[(2-methylphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]benzamide
CID 51136892
1-[(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(2-methylphenyl)ethanone
CID 91916593
N-[(2-methylphenyl)methyl]-3-(2-morpholin-4-yl-4-pyridinyl)-1,2,4-oxadiazole-5-carboxamide
CID 53175231
4-[5-[5-[1-[(2-fluorophenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]morpholine
CID 75131201
1-[2-[3-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenoxyethanone
CID 68690074

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[5-[(2S)-1-[(2-methylphenyl)methyl]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-[(2-methylphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone (CID 51136828) is 1-[4-[4-[5-[(2S)-1-[(2-methylphenyl)methyl]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-[(2-methylphenyl)methyl]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-[(2-methylphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2cc(-c3noc([C@@H]4CCCN4Cc4ccccc4C)n3)ccn2)CC1.
What is the InChIKey of 1-[4-[4-[5-[(2S)-1-[(2-methylphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone?
The InChIKey is YZEGBVNTCGMZDW-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H30N6O2/c1-18-6-3-4-7-21(18)17-31-11-5-8-22(31)25-27-24(28-33-25)20-9-10-26-23(16-20)30-14-12-29(13-15-30)19(2)32/h3-4,6-7,9-10,16,22H,5,8,11-15,17H2,1-2H3/t22-/m0/s1.
What are the key properties of 1-[4-[4-[5-[(2S)-1-[(2-methylphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone?
1-[4-[4-[5-[(2S)-1-[(2-methylphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone has a molecular weight of 446.56 g/mol, XLogP of 3.45, 5 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-[(2-methylphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 51136828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).