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

C17H22N4O3S2 — CID 2404072

IUPACmethyl 1-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylate
SMILESCCn1c(SCC(=O)N2CCC(C(=O)OC)CC2)nnc1-c1cccs1
InChIInChI=1S/C17H22N4O3S2/c1-3-21-15(13-5-4-10-25-13)18-19-17(21)26-11-14(22)20-8-6-12(7-9-20)16(23)24-2/h4-5,10,12H,3,6-9,11H2,1-2H3
InChIKeyQGTUQNLAHVCMAY-UHFFFAOYSA-N
MW394.52 g/mol
LogP2.53
Rot. Bonds6

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

methyl 1-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylate (PubChem CID 2404072) has the molecular formula C17H22N4O3S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is methyl 1-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylate
PubChem CID2404072
Molecular FormulaC17H22N4O3S2
Molecular Weight394.52 g/mol
Exact Mass394.11
IUPAC Namemethyl 1-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylate
SMILESCCn1c(SCC(=O)N2CCC(C(=O)OC)CC2)nnc1-c1cccs1
InChIInChI=1S/C17H22N4O3S2/c1-3-21-15(13-5-4-10-25-13)18-19-17(21)26-11-14(22)20-8-6-12(7-9-20)16(23)24-2/h4-5,10,12H,3,6-9,11H2,1-2H3
InChIKeyQGTUQNLAHVCMAY-UHFFFAOYSA-N
XLogP2.53
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

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-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 4796208
methyl 1-[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]piperidine-4-carboxylate
CID 7981721
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
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
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 3369409
methyl 1-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate
CID 7246530
ethyl 1-[2-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]oxyacetyl]piperidine-2-carboxylate
CID 55402235
N-[4-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]cyclopropanecarboxamide
CID 1442388
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 8878762
methyl 1-[2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylate
CID 8722606

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylate (CID 2404072) is methyl 1-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylate is CCn1c(SCC(=O)N2CCC(C(=O)OC)CC2)nnc1-c1cccs1.
What is the InChIKey of methyl 1-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylate?
The InChIKey is QGTUQNLAHVCMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S2/c1-3-21-15(13-5-4-10-25-13)18-19-17(21)26-11-14(22)20-8-6-12(7-9-20)16(23)24-2/h4-5,10,12H,3,6-9,11H2,1-2H3.
What are the key properties of methyl 1-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylate?
methyl 1-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylate has a molecular weight of 394.52 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 2404072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).