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

C21H24N4O2S2 — CID 2377574

IUPACethyl 1-[(4-phenyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cn2nc(-c3cccs3)n(-c3ccccc3)c2=S)CC1
InChIInChI=1S/C21H24N4O2S2/c1-2-27-20(26)16-10-12-23(13-11-16)15-24-21(28)25(17-7-4-3-5-8-17)19(22-24)18-9-6-14-29-18/h3-9,14,16H,2,10-13,15H2,1H3
InChIKeyFOWUVLVWYTVOGE-UHFFFAOYSA-N
MW428.58 g/mol
LogP4.36
Rot. Bonds6

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

ethyl 1-[(4-phenyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperidine-4-carboxylate (PubChem CID 2377574) has the molecular formula C21H24N4O2S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is ethyl 1-[(4-phenyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-phenyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperidine-4-carboxylate
PubChem CID2377574
Molecular FormulaC21H24N4O2S2
Molecular Weight428.58 g/mol
Exact Mass428.13
IUPAC Nameethyl 1-[(4-phenyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cn2nc(-c3cccs3)n(-c3ccccc3)c2=S)CC1
InChIInChI=1S/C21H24N4O2S2/c1-2-27-20(26)16-10-12-23(13-11-16)15-24-21(28)25(17-7-4-3-5-8-17)19(22-24)18-9-6-14-29-18/h3-9,14,16H,2,10-13,15H2,1H3
InChIKeyFOWUVLVWYTVOGE-UHFFFAOYSA-N
XLogP4.36
TPSA52.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

ethyl 1-[[3-(4-fluorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate
CID 4118106
ethyl 1-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperidine-3-carboxylate
CID 3472724
2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 2108004
4-phenyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 2635970
ethyl 1-[[4-(4-chlorophenyl)-3-(1H-indol-3-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate
CID 135558556
ethyl 1-[(1-sulfanylidene-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-2-yl)methyl]piperidine-4-carboxylate
CID 46799243
[1-[(4-benzyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 35870300
ethyl (3S)-1-[(4-phenyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-3-carboxylate
CID 7150400
ethyl (3R)-1-[(4-phenyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-3-carboxylate
CID 7150398
4-phenyl-2-(piperidin-1-ium-1-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 7479799
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-[[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-[(4-phenyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(4-phenyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperidine-4-carboxylate (CID 2377574) is ethyl 1-[(4-phenyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(4-phenyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(4-phenyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(Cn2nc(-c3cccs3)n(-c3ccccc3)c2=S)CC1.
What is the InChIKey of ethyl 1-[(4-phenyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperidine-4-carboxylate?
The InChIKey is FOWUVLVWYTVOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S2/c1-2-27-20(26)16-10-12-23(13-11-16)15-24-21(28)25(17-7-4-3-5-8-17)19(22-24)18-9-6-14-29-18/h3-9,14,16H,2,10-13,15H2,1H3.
What are the key properties of ethyl 1-[(4-phenyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperidine-4-carboxylate?
ethyl 1-[(4-phenyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperidine-4-carboxylate has a molecular weight of 428.58 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-phenyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperidine-4-carboxylate is sourced from PubChem (CID 2377574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).