(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

C16H22N4OS2 — CID 7857194

IUPAC(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
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)[C@@H](C)Sc1n[nH]c(-c2cccs2)n1
InChIInChI=1S/C16H22N4OS2/c1-10-6-4-7-11(2)20(10)15(21)12(3)23-16-17-14(18-19-16)13-8-5-9-22-13/h5,8-12H,4,6-7H2,1-3H3,(H,17,18,19)/t10-,11+,12-/m1/s1
InChIKeyYWUDJTPJBFIWEW-GRYCIOLGSA-N
MW350.51 g/mol
LogP3.80
Rot. Bonds4

About (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

(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 (PubChem CID 7857194) has the molecular formula C16H22N4OS2 and a molecular weight of 350.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID7857194
Molecular FormulaC16H22N4OS2
Molecular Weight350.51 g/mol
Exact Mass350.12
IUPAC Name(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
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)[C@@H](C)Sc1n[nH]c(-c2cccs2)n1
InChIInChI=1S/C16H22N4OS2/c1-10-6-4-7-11(2)20(10)15(21)12(3)23-16-17-14(18-19-16)13-8-5-9-22-13/h5,8-12H,4,6-7H2,1-3H3,(H,17,18,19)/t10-,11+,12-/m1/s1
InChIKeyYWUDJTPJBFIWEW-GRYCIOLGSA-N
XLogP3.80
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.51
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one
CID 98325369
(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 11907954
(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7857161
(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7857164
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CID 5221955
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CID 7857257
(2R)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 100515605
(2R)-N-[(1R,2S)-2-methylcyclohexyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 9361405
(2R)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
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(2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1CCC[C@H](C)N1C(=O)[C@@H](C)Sc1n[nH]c(-c2cccs2)n1.
What is the InChIKey of (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?
The InChIKey is YWUDJTPJBFIWEW-GRYCIOLGSA-N. The full InChI is InChI=1S/C16H22N4OS2/c1-10-6-4-7-11(2)20(10)15(21)12(3)23-16-17-14(18-19-16)13-8-5-9-22-13/h5,8-12H,4,6-7H2,1-3H3,(H,17,18,19)/t10-,11+,12-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 350.51 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 7857194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).