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

C15H20N4OS2 — CID 7857257

IUPAC1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESC[C@H]1CCC[C@H](C)N1C(=O)CSc1n[nH]c(-c2cccs2)n1
InChIInChI=1S/C15H20N4OS2/c1-10-5-3-6-11(2)19(10)13(20)9-22-15-16-14(17-18-15)12-7-4-8-21-12/h4,7-8,10-11H,3,5-6,9H2,1-2H3,(H,16,17,18)/t10-,11-/m0/s1
InChIKeyMKWAACHRMSRMJF-QWRGUYRKSA-N
MW336.49 g/mol
LogP3.41
Rot. Bonds4

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

1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 7857257) has the molecular formula C15H20N4OS2 and a molecular weight of 336.49 g/mol. Its IUPAC name is 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID7857257
Molecular FormulaC15H20N4OS2
Molecular Weight336.49 g/mol
Exact Mass336.11
IUPAC Name1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESC[C@H]1CCC[C@H](C)N1C(=O)CSc1n[nH]c(-c2cccs2)n1
InChIInChI=1S/C15H20N4OS2/c1-10-5-3-6-11(2)19(10)13(20)9-22-15-16-14(17-18-15)12-7-4-8-21-12/h4,7-8,10-11H,3,5-6,9H2,1-2H3,(H,16,17,18)/t10-,11-/m0/s1
InChIKeyMKWAACHRMSRMJF-QWRGUYRKSA-N
XLogP3.41
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.49
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,6-dimethylpiperidin-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 5221955
1-[(3R)-3-methylpiperidin-1-yl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7457459
(2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7857194
1-(azetidin-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 38910140
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 11907695
N-[(1R,2S)-2-methylcyclohexyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7456763
N-(4-methylcyclohexyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7456884
2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 6927999
1-pyrrolidin-1-yl-2-[4-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]ethanone
CID 25487733
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 2546946
N-(cyclopropylmethyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 47144784
1-(4-benzhydrylpiperazin-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 34530465

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 7857257) is 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is C[C@H]1CCC[C@H](C)N1C(=O)CSc1n[nH]c(-c2cccs2)n1.
What is the InChIKey of 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is MKWAACHRMSRMJF-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H20N4OS2/c1-10-5-3-6-11(2)19(10)13(20)9-22-15-16-14(17-18-15)12-7-4-8-21-12/h4,7-8,10-11H,3,5-6,9H2,1-2H3,(H,16,17,18)/t10-,11-/m0/s1.
What are the key properties of 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 336.49 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 7857257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).