ethyl 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanylacetate

C18H25NO3S — CID 4195724

IUPACethyl 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanylacetate
SMILESCCOC(=O)CSCC(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C18H25NO3S/c1-2-22-18(21)14-23-13-17(20)19-10-8-16(9-11-19)12-15-6-4-3-5-7-15/h3-7,16H,2,8-14H2,1H3
InChIKeyWDOJQBLSBSQXPJ-UHFFFAOYSA-N
MW335.47 g/mol
LogP2.76
Rot. Bonds7

About ethyl 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanylacetate

ethyl 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanylacetate (PubChem CID 4195724) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is ethyl 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanylacetate
PubChem CID4195724
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC Nameethyl 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanylacetate
SMILESCCOC(=O)CSCC(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C18H25NO3S/c1-2-22-18(21)14-23-13-17(20)19-10-8-16(9-11-19)12-15-6-4-3-5-7-15/h3-7,16H,2,8-14H2,1H3
InChIKeyWDOJQBLSBSQXPJ-UHFFFAOYSA-N
XLogP2.76
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-Benzylsulfanyl-acetyl)-piperazine-1-carboxylic acid ethyl ester
CID 801416
Ethyl 4-{2-[(2-methylphenyl)methylthio]acetyl}piperazinecarboxylate
CID 880099
Ethyl 4-{[(4-methylbenzyl)thio]acetyl}-1-piperazinecarboxylate
CID 881555
Ethyl 1-[(benzylthio)acetyl]-3-piperidinecarboxylate
CID 2940330
1-(3-Phenylmethanesulfonyl-propionyl)-piperidine-4-carboxylic acid ethyl ester
CID 2975022
Ethyl 1-[(phenylthio)acetyl]-4-piperidinecarboxylate
CID 807612
4-(2-Benzylsulfanyl-propionyl)-piperazine-1-carboxylic acid ethyl ester
CID 3153434
3-[2-(3-Fluorophenyl)ethyl]-1-[(methylthio)acetyl]piperidine
CID 45180906
3-[2-(2-Fluorophenyl)ethyl]-1-[3-(methylthio)propanoyl]piperidine
CID 45187930
1-(4-Benzyl piperidin-1-yl)-ethyl acetate
CID 76319412
1-(4-Benzylpiperidin-1-yl)-2-benzylsulfanylethanone
CID 958084
Ethyl 1-[(methylthio)acetyl]-4-(3-phenylpropyl)-4-piperidinecarboxylate
CID 23723382

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanylacetate?
The IUPAC name of ethyl 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanylacetate (CID 4195724) is ethyl 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanylacetate is CCOC(=O)CSCC(=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of ethyl 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanylacetate?
The InChIKey is WDOJQBLSBSQXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3S/c1-2-22-18(21)14-23-13-17(20)19-10-8-16(9-11-19)12-15-6-4-3-5-7-15/h3-7,16H,2,8-14H2,1H3.
What are the key properties of ethyl 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanylacetate?
ethyl 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanylacetate has a molecular weight of 335.47 g/mol, XLogP of 2.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 4195724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).