2-ethoxy-1-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]ethanone

C14H23N3O2S — CID 71800831

IUPAC2-ethoxy-1-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]ethanone
SMILESCCOCC(=O)N1CCC(CSc2nccn2C)CC1
InChIInChI=1S/C14H23N3O2S/c1-3-19-10-13(18)17-7-4-12(5-8-17)11-20-14-15-6-9-16(14)2/h6,9,12H,3-5,7-8,10-11H2,1-2H3
InChIKeyQPYVPUVSBHCLLA-UHFFFAOYSA-N
MW297.42 g/mol
LogP1.79
Rot. Bonds6

About 2-ethoxy-1-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]ethanone

2-ethoxy-1-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]ethanone (PubChem CID 71800831) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is 2-ethoxy-1-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-ethoxy-1-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]ethanone
PubChem CID71800831
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Name2-ethoxy-1-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]ethanone
SMILESCCOCC(=O)N1CCC(CSc2nccn2C)CC1
InChIInChI=1S/C14H23N3O2S/c1-3-19-10-13(18)17-7-4-12(5-8-17)11-20-14-15-6-9-16(14)2/h6,9,12H,3-5,7-8,10-11H2,1-2H3
InChIKeyQPYVPUVSBHCLLA-UHFFFAOYSA-N
XLogP1.79
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(ethoxyacetyl)-4-(1-methyl-1H-imidazol-2-yl)piperidine
CID 70720685
4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(methoxyacetyl)piperidine
CID 70737829
1-{[(cyclopropylmethyl)thio]acetyl}-3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine
CID 70784281
4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(ethoxyacetyl)piperidine
CID 72937922
tert-butyl (3R,4S)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxylate
CID 164673827
2-Ethoxy-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 52992542
ethyl 4-(4-(((1-methyl-1H-imidazol-2-yl)thio)methyl)piperidin-1-yl)-4-oxobutanoate
CID 71800832
cyclobutyl(4-(((1-methyl-1H-imidazol-2-yl)thio)methyl)piperidin-1-yl)methanone
CID 71800874
3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-[(methylthio)acetyl]piperidine
CID 72845393
tert-butyl (3S,4R)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxylate
CID 169128359
2-(1-Methylimidazol-2-ylthio)-1-morpholin-4-ylethan-1-one
CID 4102746
ethyl 2-(4-((1H-imidazol-1-yl)methyl)piperidin-1-yl)-2-oxoacetate
CID 52992543

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-1-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-ethoxy-1-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]ethanone (CID 71800831) is 2-ethoxy-1-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-ethoxy-1-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-ethoxy-1-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]ethanone is CCOCC(=O)N1CCC(CSc2nccn2C)CC1.
What is the InChIKey of 2-ethoxy-1-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]ethanone?
The InChIKey is QPYVPUVSBHCLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-3-19-10-13(18)17-7-4-12(5-8-17)11-20-14-15-6-9-16(14)2/h6,9,12H,3-5,7-8,10-11H2,1-2H3.
What are the key properties of 2-ethoxy-1-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]ethanone?
2-ethoxy-1-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]ethanone has a molecular weight of 297.42 g/mol, XLogP of 1.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-1-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 71800831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).