ethyl 1-[[3-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate

C16H26N4O4S2 — CID 9281976

IUPACethyl 1-[[3-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cn2nc([C@H]3CCS(=O)(=O)C3)n(C)c2=S)CC1
InChIInChI=1S/C16H26N4O4S2/c1-3-24-15(21)12-4-7-19(8-5-12)11-20-16(25)18(2)14(17-20)13-6-9-26(22,23)10-13/h12-13H,3-11H2,1-2H3/t13-/m0/s1
InChIKeyCMBBZBFSUYWOOX-ZDUSSCGKSA-N
MW402.54 g/mol
LogP1.09
Rot. Bonds5

About ethyl 1-[[3-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate

ethyl 1-[[3-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate (PubChem CID 9281976) has the molecular formula C16H26N4O4S2 and a molecular weight of 402.54 g/mol. Its IUPAC name is ethyl 1-[[3-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[3-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate
PubChem CID9281976
Molecular FormulaC16H26N4O4S2
Molecular Weight402.54 g/mol
Exact Mass402.14
IUPAC Nameethyl 1-[[3-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cn2nc([C@H]3CCS(=O)(=O)C3)n(C)c2=S)CC1
InChIInChI=1S/C16H26N4O4S2/c1-3-24-15(21)12-4-7-19(8-5-12)11-20-16(25)18(2)14(17-20)13-6-9-26(22,23)10-13/h12-13H,3-11H2,1-2H3/t13-/m0/s1
InChIKeyCMBBZBFSUYWOOX-ZDUSSCGKSA-N
XLogP1.09
TPSA86.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 1-[[3-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate with MolForge

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Related Compounds

1-[4-[[3-(1,1-dioxothiolan-3-yl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 55681088
5-(1,1-dioxothiolan-3-yl)-4-methyl-2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 84959811
ethyl 1-[(1-sulfanylidene-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-2-yl)methyl]piperidine-4-carboxylate
CID 46799243
ethyl 1-[[3-(4-fluorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate
CID 4118106
2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazole-3-thione
CID 26003731
ethyl 1-[(4-phenyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperidine-4-carboxylate
CID 2377574
ethyl 1-methylpiperidine-4-carboxylate;hydrochloride
CID 52991957
ethyl 1-ethylpiperidine-4-carboxylate
CID 11106043
ethyl 1-[[5-(4-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidine-4-carboxylate
CID 26937105
ethyl 1-[[4-(2,3-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperidine-4-carboxylate
CID 9245476
ethyl 1-[[4-(dimethylsulfamoyl)-3,5-dimethylpyrazol-1-yl]methyl]piperidine-4-carboxylate
CID 9281904
ethyl 1-[[3-(1-adamantyl)-4-[(E)-benzylideneamino]-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate
CID 71596865

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[3-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[[3-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate (CID 9281976) is ethyl 1-[[3-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[3-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[[3-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(Cn2nc([C@H]3CCS(=O)(=O)C3)n(C)c2=S)CC1.
What is the InChIKey of ethyl 1-[[3-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate?
The InChIKey is CMBBZBFSUYWOOX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H26N4O4S2/c1-3-24-15(21)12-4-7-19(8-5-12)11-20-16(25)18(2)14(17-20)13-6-9-26(22,23)10-13/h12-13H,3-11H2,1-2H3/t13-/m0/s1.
What are the key properties of ethyl 1-[[3-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate?
ethyl 1-[[3-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate has a molecular weight of 402.54 g/mol, XLogP of 1.09, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[3-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 9281976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).