1-[2-[1-(2-ethylsulfanylethyl)-3,6-dihydro-2H-pyridin-5-yl]piperidin-1-yl]ethanone

C16H28N2OS — CID 50973903

IUPAC1-[2-[1-(2-ethylsulfanylethyl)-3,6-dihydro-2H-pyridin-5-yl]piperidin-1-yl]ethanone
SMILESCCSCCN1CCC=C(C2CCCCN2C(C)=O)C1
InChIInChI=1S/C16H28N2OS/c1-3-20-12-11-17-9-6-7-15(13-17)16-8-4-5-10-18(16)14(2)19/h7,16H,3-6,8-13H2,1-2H3
InChIKeyKTYRCCVFTMRDOY-UHFFFAOYSA-N
MW296.48 g/mol
LogP2.77
Rot. Bonds5

About 1-[2-[1-(2-ethylsulfanylethyl)-3,6-dihydro-2H-pyridin-5-yl]piperidin-1-yl]ethanone

1-[2-[1-(2-ethylsulfanylethyl)-3,6-dihydro-2H-pyridin-5-yl]piperidin-1-yl]ethanone (PubChem CID 50973903) has the molecular formula C16H28N2OS and a molecular weight of 296.48 g/mol. Its IUPAC name is 1-[2-[1-(2-ethylsulfanylethyl)-3,6-dihydro-2H-pyridin-5-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-[1-(2-ethylsulfanylethyl)-3,6-dihydro-2H-pyridin-5-yl]piperidin-1-yl]ethanone
PubChem CID50973903
Molecular FormulaC16H28N2OS
Molecular Weight296.48 g/mol
Exact Mass296.19
IUPAC Name1-[2-[1-(2-ethylsulfanylethyl)-3,6-dihydro-2H-pyridin-5-yl]piperidin-1-yl]ethanone
SMILESCCSCCN1CCC=C(C2CCCCN2C(C)=O)C1
InChIInChI=1S/C16H28N2OS/c1-3-20-12-11-17-9-6-7-15(13-17)16-8-4-5-10-18(16)14(2)19/h7,16H,3-6,8-13H2,1-2H3
InChIKeyKTYRCCVFTMRDOY-UHFFFAOYSA-N
XLogP2.77
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.48
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-[1-(3-phenylpropyl)-3,6-dihydro-2H-pyridin-5-yl]piperidin-1-yl]ethanone
CID 50978475
1-[(2R)-2-[1-(3-phenylpropyl)-3,6-dihydro-2H-pyridin-5-yl]piperidin-1-yl]ethanone
CID 95141511
1-[(2R)-2-[1-[(E)-3-phenylprop-2-enyl]-3,6-dihydro-2H-pyridin-5-yl]piperidin-1-yl]ethanone
CID 95132641
1-[(2R)-2-[1-[(6-chloro-3-pyridinyl)methyl]-3,6-dihydro-2H-pyridin-5-yl]piperidin-1-yl]ethanone
CID 95127679
(2-chloro-4-pyridinyl)-[2-[1-(2-hydroxyethyl)-3,6-dihydro-2H-pyridin-5-yl]piperidin-1-yl]methanone
CID 50980578
2-[5-[(2S)-1-(2-phenylacetyl)piperidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]acetamide
CID 95230024
1-(2-thiophen-3-ylpiperidin-1-yl)ethanone
CID 102544384
1-[2-(4-methylphenyl)piperidin-1-yl]ethanone
CID 127352065
1-(2-ethylsulfanylethyl)azepane
CID 177053539
ethane;1-(2-methylpiperidin-1-yl)ethanone;propane
CID 169253047
1-(2-ethylazepan-1-yl)ethanone
CID 115642380
1-(2-pyrazin-2-ylpiperidin-1-yl)ethanone
CID 73438981

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(2-ethylsulfanylethyl)-3,6-dihydro-2H-pyridin-5-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[2-[1-(2-ethylsulfanylethyl)-3,6-dihydro-2H-pyridin-5-yl]piperidin-1-yl]ethanone (CID 50973903) is 1-[2-[1-(2-ethylsulfanylethyl)-3,6-dihydro-2H-pyridin-5-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[2-[1-(2-ethylsulfanylethyl)-3,6-dihydro-2H-pyridin-5-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[2-[1-(2-ethylsulfanylethyl)-3,6-dihydro-2H-pyridin-5-yl]piperidin-1-yl]ethanone is CCSCCN1CCC=C(C2CCCCN2C(C)=O)C1.
What is the InChIKey of 1-[2-[1-(2-ethylsulfanylethyl)-3,6-dihydro-2H-pyridin-5-yl]piperidin-1-yl]ethanone?
The InChIKey is KTYRCCVFTMRDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2OS/c1-3-20-12-11-17-9-6-7-15(13-17)16-8-4-5-10-18(16)14(2)19/h7,16H,3-6,8-13H2,1-2H3.
What are the key properties of 1-[2-[1-(2-ethylsulfanylethyl)-3,6-dihydro-2H-pyridin-5-yl]piperidin-1-yl]ethanone?
1-[2-[1-(2-ethylsulfanylethyl)-3,6-dihydro-2H-pyridin-5-yl]piperidin-1-yl]ethanone has a molecular weight of 296.48 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(2-ethylsulfanylethyl)-3,6-dihydro-2H-pyridin-5-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 50973903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).