1-[(2S,4S)-2-ethyl-4-hydroxypiperidin-1-yl]-2-(2-ethylsulfanyl-1,3-thiazol-4-yl)ethanone

C14H22N2O2S2 — CID 142437303

IUPAC1-[(2S,4S)-2-ethyl-4-hydroxypiperidin-1-yl]-2-(2-ethylsulfanyl-1,3-thiazol-4-yl)ethanone
SMILESCCSc1nc(CC(=O)N2CC[C@H](O)C[C@@H]2CC)cs1
InChIInChI=1S/C14H22N2O2S2/c1-3-11-8-12(17)5-6-16(11)13(18)7-10-9-20-14(15-10)19-4-2/h9,11-12,17H,3-8H2,1-2H3/t11-,12-/m0/s1
InChIKeyFQESCTHDBYEVAX-RYUDHWBXSA-N
MW314.48 g/mol
LogP2.56
Rot. Bonds5

About 1-[(2S,4S)-2-ethyl-4-hydroxypiperidin-1-yl]-2-(2-ethylsulfanyl-1,3-thiazol-4-yl)ethanone

1-[(2S,4S)-2-ethyl-4-hydroxypiperidin-1-yl]-2-(2-ethylsulfanyl-1,3-thiazol-4-yl)ethanone (PubChem CID 142437303) has the molecular formula C14H22N2O2S2 and a molecular weight of 314.48 g/mol. Its IUPAC name is 1-[(2S,4S)-2-ethyl-4-hydroxypiperidin-1-yl]-2-(2-ethylsulfanyl-1,3-thiazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[(2S,4S)-2-ethyl-4-hydroxypiperidin-1-yl]-2-(2-ethylsulfanyl-1,3-thiazol-4-yl)ethanone
PubChem CID142437303
Molecular FormulaC14H22N2O2S2
Molecular Weight314.48 g/mol
Exact Mass314.11
IUPAC Name1-[(2S,4S)-2-ethyl-4-hydroxypiperidin-1-yl]-2-(2-ethylsulfanyl-1,3-thiazol-4-yl)ethanone
SMILESCCSc1nc(CC(=O)N2CC[C@H](O)C[C@@H]2CC)cs1
InChIInChI=1S/C14H22N2O2S2/c1-3-11-8-12(17)5-6-16(11)13(18)7-10-9-20-14(15-10)19-4-2/h9,11-12,17H,3-8H2,1-2H3/t11-,12-/m0/s1
InChIKeyFQESCTHDBYEVAX-RYUDHWBXSA-N
XLogP2.56
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.48
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(2S,4S)-2-ethyl-4-hydroxypiperidin-1-yl]-2-(2-ethylsulfanyl-1,3-thiazol-4-yl)ethanone with MolForge

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Related Compounds

N-{2-[2-(Hydroxymethyl)piperidin-1-YL]ethyl}-2-(2-methyl-1,3-thiazol-4-YL)acetamide
CID 72861292
(3-Endo)-8-{[2-(ethylthio)-1,3-thiazol-4-yl]acetyl}-8-azabicyclo[3.2.1]octan-3-ol
CID 50954281
1-[(3R,4R)-3-(4,4-Difluoropiperidin-1-YL)-4-hydroxypyrrolidin-1-YL]-2-(2-methyl-1,3-thiazol-4-YL)ethanone
CID 110108501
2-(2-Methyl-1,3-thiazol-4-yl)-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]ethanone
CID 112329262
2-(2-Ethyl-1,3-thiazol-4-yl)-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]ethanone
CID 112329266
2-(2-Methyl-1,3-thiazol-4-yl)-1-[4-(trifluoromethoxy)piperidin-1-yl]ethanone
CID 162629373
((2S)-1-{[2-(ethylthio)-1,3-thiazol-4-yl]acetyl}pyrrolidin-2-yl)methanol
CID 46991058
1-{[2-(Ethylthio)-1,3-thiazol-4-yl]acetyl}piperidine-2-carboxylic acid
CID 47000553
2-[2-(ethylthio)-1,3-thiazol-4-yl]-N-[2-(1-methylpiperidin-2-yl)ethyl]acetamide
CID 50957321
2-[2-(ethylthio)-1,3-thiazol-4-yl]-N-[2-(4-hydroxypiperidin-1-yl)ethyl]acetamide
CID 50974098
N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-N-ethyl-2-[2-(ethylthio)-1,3-thiazol-4-yl]acetamide
CID 50977238
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 66261830

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-2-ethyl-4-hydroxypiperidin-1-yl]-2-(2-ethylsulfanyl-1,3-thiazol-4-yl)ethanone?
The IUPAC name of 1-[(2S,4S)-2-ethyl-4-hydroxypiperidin-1-yl]-2-(2-ethylsulfanyl-1,3-thiazol-4-yl)ethanone (CID 142437303) is 1-[(2S,4S)-2-ethyl-4-hydroxypiperidin-1-yl]-2-(2-ethylsulfanyl-1,3-thiazol-4-yl)ethanone.
What is the SMILES notation for 1-[(2S,4S)-2-ethyl-4-hydroxypiperidin-1-yl]-2-(2-ethylsulfanyl-1,3-thiazol-4-yl)ethanone?
The canonical SMILES for 1-[(2S,4S)-2-ethyl-4-hydroxypiperidin-1-yl]-2-(2-ethylsulfanyl-1,3-thiazol-4-yl)ethanone is CCSc1nc(CC(=O)N2CC[C@H](O)C[C@@H]2CC)cs1.
What is the InChIKey of 1-[(2S,4S)-2-ethyl-4-hydroxypiperidin-1-yl]-2-(2-ethylsulfanyl-1,3-thiazol-4-yl)ethanone?
The InChIKey is FQESCTHDBYEVAX-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H22N2O2S2/c1-3-11-8-12(17)5-6-16(11)13(18)7-10-9-20-14(15-10)19-4-2/h9,11-12,17H,3-8H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of 1-[(2S,4S)-2-ethyl-4-hydroxypiperidin-1-yl]-2-(2-ethylsulfanyl-1,3-thiazol-4-yl)ethanone?
1-[(2S,4S)-2-ethyl-4-hydroxypiperidin-1-yl]-2-(2-ethylsulfanyl-1,3-thiazol-4-yl)ethanone has a molecular weight of 314.48 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-2-ethyl-4-hydroxypiperidin-1-yl]-2-(2-ethylsulfanyl-1,3-thiazol-4-yl)ethanone is sourced from PubChem (CID 142437303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).