ethyl 1-[2-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]oxyacetyl]piperidine-2-carboxylate

C20H26N4O5S2 — CID 55402235

IUPACethyl 1-[2-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]oxyacetyl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1C(=O)COC(=O)CSc1nnc(-c2cccs2)n1CC
InChIInChI=1S/C20H26N4O5S2/c1-3-23-18(15-9-7-11-30-15)21-22-20(23)31-13-17(26)29-12-16(25)24-10-6-5-8-14(24)19(27)28-4-2/h7,9,11,14H,3-6,8,10,12-13H2,1-2H3
InChIKeyWWGCPEBTVQJZIV-UHFFFAOYSA-N
MW466.59 g/mol
LogP2.61
Rot. Bonds9

About ethyl 1-[2-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]oxyacetyl]piperidine-2-carboxylate

ethyl 1-[2-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]oxyacetyl]piperidine-2-carboxylate (PubChem CID 55402235) has the molecular formula C20H26N4O5S2 and a molecular weight of 466.59 g/mol. Its IUPAC name is ethyl 1-[2-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]oxyacetyl]piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]oxyacetyl]piperidine-2-carboxylate
PubChem CID55402235
Molecular FormulaC20H26N4O5S2
Molecular Weight466.59 g/mol
Exact Mass466.13
IUPAC Nameethyl 1-[2-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]oxyacetyl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1C(=O)COC(=O)CSc1nnc(-c2cccs2)n1CC
InChIInChI=1S/C20H26N4O5S2/c1-3-23-18(15-9-7-11-30-15)21-22-20(23)31-13-17(26)29-12-16(25)24-10-6-5-8-14(24)19(27)28-4-2/h7,9,11,14H,3-6,8,10,12-13H2,1-2H3
InChIKeyWWGCPEBTVQJZIV-UHFFFAOYSA-N
XLogP2.61
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze ethyl 1-[2-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]oxyacetyl]piperidine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (2R)-1-[2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-2-carboxylate
CID 8644793
1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 8575407
[4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 32972869
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 41094019
methyl 1-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylate
CID 2404072
[2-oxo-2-(propylamino)ethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 42154097
ethyl 1-[2-(2-naphthalen-2-ylsulfanylacetyl)oxyacetyl]piperidine-2-carboxylate
CID 55397223
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2586533
2-(2-oxopyrrolidin-1-yl)ethyl 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 55345752
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 1155250
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 1155251
[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 46610826

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]oxyacetyl]piperidine-2-carboxylate?
The IUPAC name of ethyl 1-[2-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]oxyacetyl]piperidine-2-carboxylate (CID 55402235) is ethyl 1-[2-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]oxyacetyl]piperidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[2-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]oxyacetyl]piperidine-2-carboxylate?
The canonical SMILES for ethyl 1-[2-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]oxyacetyl]piperidine-2-carboxylate is CCOC(=O)C1CCCCN1C(=O)COC(=O)CSc1nnc(-c2cccs2)n1CC.
What is the InChIKey of ethyl 1-[2-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]oxyacetyl]piperidine-2-carboxylate?
The InChIKey is WWGCPEBTVQJZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O5S2/c1-3-23-18(15-9-7-11-30-15)21-22-20(23)31-13-17(26)29-12-16(25)24-10-6-5-8-14(24)19(27)28-4-2/h7,9,11,14H,3-6,8,10,12-13H2,1-2H3.
What are the key properties of ethyl 1-[2-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]oxyacetyl]piperidine-2-carboxylate?
ethyl 1-[2-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]oxyacetyl]piperidine-2-carboxylate has a molecular weight of 466.59 g/mol, XLogP of 2.61, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]oxyacetyl]piperidine-2-carboxylate is sourced from PubChem (CID 55402235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).