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

C20H28N4OS — CID 1071729

IUPAC2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
SMILESCCn1c(Cc2ccccc2)nnc1SCC(=O)N1[C@H](C)CCC[C@H]1C
InChIInChI=1S/C20H28N4OS/c1-4-23-18(13-17-11-6-5-7-12-17)21-22-20(23)26-14-19(25)24-15(2)9-8-10-16(24)3/h5-7,11-12,15-16H,4,8-10,13-14H2,1-3H3/t15-,16-/m1/s1
InChIKeyGCQXKFPUQUKHGG-HZPDHXFCSA-N
MW372.54 g/mol
LogP3.77
Rot. Bonds6

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

2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone (PubChem CID 1071729) has the molecular formula C20H28N4OS and a molecular weight of 372.54 g/mol. Its IUPAC name is 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
PubChem CID1071729
Molecular FormulaC20H28N4OS
Molecular Weight372.54 g/mol
Exact Mass372.20
IUPAC Name2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
SMILESCCn1c(Cc2ccccc2)nnc1SCC(=O)N1[C@H](C)CCC[C@H]1C
InChIInChI=1S/C20H28N4OS/c1-4-23-18(13-17-11-6-5-7-12-17)21-22-20(23)26-14-19(25)24-15(2)9-8-10-16(24)3/h5-7,11-12,15-16H,4,8-10,13-14H2,1-3H3/t15-,16-/m1/s1
InChIKeyGCQXKFPUQUKHGG-HZPDHXFCSA-N
XLogP3.77
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.54
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

2-[[5-benzyl-4-(4-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 126113249
N-[[5-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-N-phenylmethanesulfonamide
CID 26368866
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1163752
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1163751
1-[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxamide
CID 7681794
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-cycloheptylacetamide
CID 17302824
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
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone
CID 55474328
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[4-ethyl-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1172592
2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 3170260
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylacetamide
CID 84603316
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 3214388

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone (CID 1071729) is 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone is CCn1c(Cc2ccccc2)nnc1SCC(=O)N1[C@H](C)CCC[C@H]1C.
What is the InChIKey of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone?
The InChIKey is GCQXKFPUQUKHGG-HZPDHXFCSA-N. The full InChI is InChI=1S/C20H28N4OS/c1-4-23-18(13-17-11-6-5-7-12-17)21-22-20(23)26-14-19(25)24-15(2)9-8-10-16(24)3/h5-7,11-12,15-16H,4,8-10,13-14H2,1-3H3/t15-,16-/m1/s1.
What are the key properties of 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone?
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone has a molecular weight of 372.54 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone is sourced from PubChem (CID 1071729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).