1-[2-[2-(5-bromopyrazin-2-yl)ethyl]piperidin-1-yl]ethanone

C13H18BrN3O — CID 66509821

IUPAC1-[2-[2-(5-bromopyrazin-2-yl)ethyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCCCC1CCc1cnc(Br)cn1
InChIInChI=1S/C13H18BrN3O/c1-10(18)17-7-3-2-4-12(17)6-5-11-8-16-13(14)9-15-11/h8-9,12H,2-7H2,1H3
InChIKeyHWQBWGBUHJDXPK-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.57
Rot. Bonds3

About 1-[2-[2-(5-bromopyrazin-2-yl)ethyl]piperidin-1-yl]ethanone

1-[2-[2-(5-bromopyrazin-2-yl)ethyl]piperidin-1-yl]ethanone (PubChem CID 66509821) has the molecular formula C13H18BrN3O and a molecular weight of 312.21 g/mol. Its IUPAC name is 1-[2-[2-(5-bromopyrazin-2-yl)ethyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-[2-(5-bromopyrazin-2-yl)ethyl]piperidin-1-yl]ethanone
PubChem CID66509821
Molecular FormulaC13H18BrN3O
Molecular Weight312.21 g/mol
Exact Mass311.06
IUPAC Name1-[2-[2-(5-bromopyrazin-2-yl)ethyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCCCC1CCc1cnc(Br)cn1
InChIInChI=1S/C13H18BrN3O/c1-10(18)17-7-3-2-4-12(17)6-5-11-8-16-13(14)9-15-11/h8-9,12H,2-7H2,1H3
InChIKeyHWQBWGBUHJDXPK-UHFFFAOYSA-N
XLogP2.57
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-[2-(5-bromopyrazin-2-yl)ethyl]piperidine-1-carboxylate
CID 66509380
2-bromo-5-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazine
CID 95823552
1-[2-[2-(6-chloropyrimidin-4-yl)ethyl]piperidin-1-yl]ethanone
CID 66509847
1-[(2R)-2-[2-(6-imidazol-1-ylpyrimidin-4-yl)ethyl]piperidin-1-yl]ethanone
CID 95825007
1-[2-[2-(6-imidazol-1-ylpyrimidin-4-yl)ethyl]piperidin-1-yl]ethanone
CID 110257310
1-[(2R)-2-[2-(6-chloro-3-pyridinyl)ethyl]pyrrolidin-1-yl]ethanone
CID 95804801
1-(2-ethylazepan-1-yl)ethanone
CID 115642380
1-[(2R)-2-(methylaminomethyl)piperidin-1-yl]ethanone
CID 95037259
1-[(2R)-2-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]ethyl]pyrrolidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
CID 125010120
1-[(2S)-2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylethyl]piperidin-1-yl]ethanone
CID 99884352
1-[2-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]ethanone
CID 121208743
[(2R)-2-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]ethyl]pyrrolidin-1-yl]-(2-methylpyrimidin-5-yl)methanone
CID 124953348

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(5-bromopyrazin-2-yl)ethyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[2-[2-(5-bromopyrazin-2-yl)ethyl]piperidin-1-yl]ethanone (CID 66509821) is 1-[2-[2-(5-bromopyrazin-2-yl)ethyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[2-[2-(5-bromopyrazin-2-yl)ethyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[2-[2-(5-bromopyrazin-2-yl)ethyl]piperidin-1-yl]ethanone is CC(=O)N1CCCCC1CCc1cnc(Br)cn1.
What is the InChIKey of 1-[2-[2-(5-bromopyrazin-2-yl)ethyl]piperidin-1-yl]ethanone?
The InChIKey is HWQBWGBUHJDXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O/c1-10(18)17-7-3-2-4-12(17)6-5-11-8-16-13(14)9-15-11/h8-9,12H,2-7H2,1H3.
What are the key properties of 1-[2-[2-(5-bromopyrazin-2-yl)ethyl]piperidin-1-yl]ethanone?
1-[2-[2-(5-bromopyrazin-2-yl)ethyl]piperidin-1-yl]ethanone has a molecular weight of 312.21 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(5-bromopyrazin-2-yl)ethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 66509821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).