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

C17H24N4O2S2 — CID 3472724

IUPACethyl 1-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(Cn2nc(-c3cccs3)n(CC)c2=S)C1
InChIInChI=1S/C17H24N4O2S2/c1-3-20-15(14-8-6-10-25-14)18-21(17(20)24)12-19-9-5-7-13(11-19)16(22)23-4-2/h6,8,10,13H,3-5,7,9,11-12H2,1-2H3
InChIKeyUYYJHORVYZCSIV-UHFFFAOYSA-N
MW380.54 g/mol
LogP3.40
Rot. Bonds6

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

ethyl 1-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperidine-3-carboxylate (PubChem CID 3472724) has the molecular formula C17H24N4O2S2 and a molecular weight of 380.54 g/mol. Its IUPAC name is ethyl 1-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperidine-3-carboxylate
PubChem CID3472724
Molecular FormulaC17H24N4O2S2
Molecular Weight380.54 g/mol
Exact Mass380.13
IUPAC Nameethyl 1-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(Cn2nc(-c3cccs3)n(CC)c2=S)C1
InChIInChI=1S/C17H24N4O2S2/c1-3-20-15(14-8-6-10-25-14)18-21(17(20)24)12-19-9-5-7-13(11-19)16(22)23-4-2/h6,8,10,13H,3-5,7,9,11-12H2,1-2H3
InChIKeyUYYJHORVYZCSIV-UHFFFAOYSA-N
XLogP3.40
TPSA52.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

ethyl (3R)-4-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]thiomorpholine-3-carboxylate
CID 31945322
ethyl 1-[(4-phenyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperidine-4-carboxylate
CID 2377574
ethyl (3S)-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxylate
CID 42594524
4-[[(2R)-oxolan-2-yl]methyl]-2-(pyrrolidin-1-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 2480344
1-[(4-cyclopropyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 55813247
4-cyclopropyl-2-(piperidin-1-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 18093109
2-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-ethyl-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 17464346
ethyl 1-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methyl]piperidine-3-carboxylate
CID 4031806
ethyl 1-(4-thiophen-2-ylpyrimidin-2-yl)piperidine-3-carboxylate
CID 171989103
ethyl 1-[1-(4-methylphenyl)-3-thiophen-2-ylpyrazole-5-carbonyl]piperidine-3-carboxylate
CID 42761799
ethyl (3S)-1-(2-phenylethyl)piperidine-3-carboxylate
CID 783175
ethyl 1-[2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methoxy]acetyl]piperidine-3-carboxylate
CID 20906318

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperidine-3-carboxylate (CID 3472724) is ethyl 1-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(Cn2nc(-c3cccs3)n(CC)c2=S)C1.
What is the InChIKey of ethyl 1-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperidine-3-carboxylate?
The InChIKey is UYYJHORVYZCSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2S2/c1-3-20-15(14-8-6-10-25-14)18-21(17(20)24)12-19-9-5-7-13(11-19)16(22)23-4-2/h6,8,10,13H,3-5,7,9,11-12H2,1-2H3.
What are the key properties of ethyl 1-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperidine-3-carboxylate?
ethyl 1-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperidine-3-carboxylate has a molecular weight of 380.54 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 3472724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).