1-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

C18H25N7O2 — CID 90651025

IUPAC1-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCCc1noc([C@@H]2CCCN2C(=O)CN2CCN(c3ncccn3)CC2)n1
InChIInChI=1S/C18H25N7O2/c1-2-15-21-17(27-22-15)14-5-3-8-25(14)16(26)13-23-9-11-24(12-10-23)18-19-6-4-7-20-18/h4,6-7,14H,2-3,5,8-13H2,1H3/t14-/m0/s1
InChIKeyVLOHEHSCVMCSNA-AWEZNQCLSA-N
MW371.45 g/mol
LogP0.91
Rot. Bonds5

About 1-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

1-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 90651025) has the molecular formula C18H25N7O2 and a molecular weight of 371.45 g/mol. Its IUPAC name is 1-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID90651025
Molecular FormulaC18H25N7O2
Molecular Weight371.45 g/mol
Exact Mass371.21
IUPAC Name1-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCCc1noc([C@@H]2CCCN2C(=O)CN2CCN(c3ncccn3)CC2)n1
InChIInChI=1S/C18H25N7O2/c1-2-15-21-17(27-22-15)14-5-3-8-25(14)16(26)13-23-9-11-24(12-10-23)18-19-6-4-7-20-18/h4,6-7,14H,2-3,5,8-13H2,1H3/t14-/m0/s1
InChIKeyVLOHEHSCVMCSNA-AWEZNQCLSA-N
XLogP0.91
TPSA91.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.45
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[2-(3-Fluoropyrrolidine-1-carbonyl)pyrrolidin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 72793651
2-[5-(4,4-Difluoropyrrolidin-2-YL)-1,2,4-oxadiazol-3-YL]pyrimidine
CID 110203262
5-[5-[(2S)-1-methylpyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-4-amine
CID 45783733
5-[5-[(2S)-1-(1-methylpiperidin-4-yl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-4-amine
CID 45783739
5-[5-[(2S)-1-(2,2-dimethylpropyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-4-amine
CID 45783741
5-[5-[(2S)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-4-amine
CID 45783754
[(2S)-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-pyrimidin-2-ylmethanone
CID 110203203
[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)-4,4-difluoropyrrolidin-1-yl]-pyrimidin-2-ylmethanone
CID 110203235
2-{5-[1-(Cyclopent-3-ene-1-carbonyl)-4,4-difluoropyrrolidin-2-YL]-1,2,4-oxadiazol-3-YL}pyrimidine
CID 124050853
2-[5-(1-Cyclopropanecarbonyl-4,4-difluoropyrrolidin-2-YL)-1,2,4-oxadiazol-3-YL]pyrimidine
CID 124050855
N-{[3-(2-pyrimidinyl)-1,2,4-oxadiazol-5-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide dihydrochloride
CID 56887749
(3R*,5S*)-N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-5-(pyrrolidin-1-ylcarbonyl)piperidine-3-carboxamide
CID 72851370

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 1-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 90651025) is 1-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is CCc1noc([C@@H]2CCCN2C(=O)CN2CCN(c3ncccn3)CC2)n1.
What is the InChIKey of 1-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is VLOHEHSCVMCSNA-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H25N7O2/c1-2-15-21-17(27-22-15)14-5-3-8-25(14)16(26)13-23-9-11-24(12-10-23)18-19-6-4-7-20-18/h4,6-7,14H,2-3,5,8-13H2,1H3/t14-/m0/s1.
What are the key properties of 1-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
1-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 371.45 g/mol, XLogP of 0.91, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 90651025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).