1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C17H24N4OS2 — CID 2586533

IUPAC1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCCn1c(SCC(=O)N2[C@H](C)CCC[C@H]2C)nnc1-c1cccs1
InChIInChI=1S/C17H24N4OS2/c1-4-20-16(14-9-6-10-23-14)18-19-17(20)24-11-15(22)21-12(2)7-5-8-13(21)3/h6,9-10,12-13H,4-5,7-8,11H2,1-3H3/t12-,13-/m1/s1
InChIKeyLAZQIFGXYBIWCO-CHWSQXEVSA-N
MW364.54 g/mol
LogP3.91
Rot. Bonds5

About 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 2586533) has the molecular formula C17H24N4OS2 and a molecular weight of 364.54 g/mol. Its IUPAC name is 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID2586533
Molecular FormulaC17H24N4OS2
Molecular Weight364.54 g/mol
Exact Mass364.14
IUPAC Name1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCCn1c(SCC(=O)N2[C@H](C)CCC[C@H]2C)nnc1-c1cccs1
InChIInChI=1S/C17H24N4OS2/c1-4-20-16(14-9-6-10-23-14)18-19-17(20)24-11-15(22)21-12(2)7-5-8-13(21)3/h6,9-10,12-13H,4-5,7-8,11H2,1-3H3/t12-,13-/m1/s1
InChIKeyLAZQIFGXYBIWCO-CHWSQXEVSA-N
XLogP3.91
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.54
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 7272956
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
1-(2,6-dimethylpiperidin-1-yl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 21373696
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-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 1071729
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 11907929
2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 74674049
methyl 1-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylate
CID 2404072
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-(4-methylcyclohexyl)acetamide
CID 8521867
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 3369409
[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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 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) is 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is CCn1c(SCC(=O)N2[C@H](C)CCC[C@H]2C)nnc1-c1cccs1.
What is the InChIKey of 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is LAZQIFGXYBIWCO-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H24N4OS2/c1-4-20-16(14-9-6-10-23-14)18-19-17(20)24-11-15(22)21-12(2)7-5-8-13(21)3/h6,9-10,12-13H,4-5,7-8,11H2,1-3H3/t12-,13-/m1/s1.
What are the key properties of 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 364.54 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 2586533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).