ethyl 1-[2-[2-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]sulfanylethylsulfanyl]acetyl]piperidine-4-carboxylate

C22H36N2O6S2 — CID 2999850

IUPACethyl 1-[2-[2-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]sulfanylethylsulfanyl]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CSCCSCC(=O)N2CCC(C(=O)OCC)CC2)CC1
InChIInChI=1S/C22H36N2O6S2/c1-3-29-21(27)17-5-9-23(10-6-17)19(25)15-31-13-14-32-16-20(26)24-11-7-18(8-12-24)22(28)30-4-2/h17-18H,3-16H2,1-2H3
InChIKeyYCPOCLYEKBQMSW-UHFFFAOYSA-N
MW488.67 g/mol
LogP2.06
Rot. Bonds11

About ethyl 1-[2-[2-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]sulfanylethylsulfanyl]acetyl]piperidine-4-carboxylate

ethyl 1-[2-[2-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]sulfanylethylsulfanyl]acetyl]piperidine-4-carboxylate (PubChem CID 2999850) has the molecular formula C22H36N2O6S2 and a molecular weight of 488.67 g/mol. Its IUPAC name is ethyl 1-[2-[2-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]sulfanylethylsulfanyl]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[2-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]sulfanylethylsulfanyl]acetyl]piperidine-4-carboxylate
PubChem CID2999850
Molecular FormulaC22H36N2O6S2
Molecular Weight488.67 g/mol
Exact Mass488.20
IUPAC Nameethyl 1-[2-[2-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]sulfanylethylsulfanyl]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CSCCSCC(=O)N2CCC(C(=O)OCC)CC2)CC1
InChIInChI=1S/C22H36N2O6S2/c1-3-29-21(27)17-5-9-23(10-6-17)19(25)15-31-13-14-32-16-20(26)24-11-7-18(8-12-24)22(28)30-4-2/h17-18H,3-16H2,1-2H3
InChIKeyYCPOCLYEKBQMSW-UHFFFAOYSA-N
XLogP2.06
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.67
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 1-[2-[2-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]sulfanylethylsulfanyl]acetyl]piperidine-4-carboxylate with MolForge

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Related Compounds

Ethyl 1-{[1-(ethylsulfonyl)piperidin-4-yl]carbonyl}piperidine-4-carboxylate
CID 3238413
Ethyl 1-(2-cyclohexylsulfanylacetyl)piperidine-4-carboxylate
CID 2414708
Isonipecotic acid, N-(N'-propoxycarbonylisonipecotinoyl)-, propyl ester
CID 91736152
Isonipecotic acid, N-(N'-isobutoxycarbonylisonipecotinoyl)-, isobutyl ester
CID 91737621
Isonipecotic acid, N-(N'-butoxycarbonylisonipecotinoyl)-, butyl ester
CID 91737625
Ethyl 1-(2-butylsulfanylacetyl)piperidine-4-carboxylate
CID 43403858
Ethyl 1-(2-methylsulfanylacetyl)piperidine-4-carboxylate
CID 43404233
Ethyl 1-(3-methylsulfanylpropanoyl)piperidine-4-carboxylate
CID 43404235
Ethyl 1-(2-tert-butylsulfanylacetyl)piperidine-4-carboxylate
CID 43404236
Methyl 1-(2-tert-butylsulfanylacetyl)piperidine-4-carboxylate
CID 43404788
Ethyl 1-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]piperidine-4-carboxylate
CID 43423595
Ethyl 1-(2-propan-2-ylsulfanylacetyl)piperidine-4-carboxylate
CID 43423854

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[2-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]sulfanylethylsulfanyl]acetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[2-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]sulfanylethylsulfanyl]acetyl]piperidine-4-carboxylate (CID 2999850) is ethyl 1-[2-[2-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]sulfanylethylsulfanyl]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[2-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]sulfanylethylsulfanyl]acetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[2-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]sulfanylethylsulfanyl]acetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CSCCSCC(=O)N2CCC(C(=O)OCC)CC2)CC1.
What is the InChIKey of ethyl 1-[2-[2-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]sulfanylethylsulfanyl]acetyl]piperidine-4-carboxylate?
The InChIKey is YCPOCLYEKBQMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O6S2/c1-3-29-21(27)17-5-9-23(10-6-17)19(25)15-31-13-14-32-16-20(26)24-11-7-18(8-12-24)22(28)30-4-2/h17-18H,3-16H2,1-2H3.
What are the key properties of ethyl 1-[2-[2-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]sulfanylethylsulfanyl]acetyl]piperidine-4-carboxylate?
ethyl 1-[2-[2-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]sulfanylethylsulfanyl]acetyl]piperidine-4-carboxylate has a molecular weight of 488.67 g/mol, XLogP of 2.06, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[2-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]sulfanylethylsulfanyl]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 2999850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).