N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

C15H22N2O2S — CID 6598224

IUPACN-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESC[C@H]1[C@@H](NC(=O)CSc2cccc[n+]2[O-])CCC[C@@H]1C
InChIInChI=1S/C15H22N2O2S/c1-11-6-5-7-13(12(11)2)16-14(18)10-20-15-8-3-4-9-17(15)19/h3-4,8-9,11-13H,5-7,10H2,1-2H3,(H,16,18)/t11-,12+,13-/m0/s1
InChIKeyWUJVLKHZNYYNTN-XQQFMLRXSA-N
MW294.42 g/mol
LogP2.35
Rot. Bonds4

About N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (PubChem CID 6598224) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
PubChem CID6598224
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC NameN-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESC[C@H]1[C@@H](NC(=O)CSc2cccc[n+]2[O-])CCC[C@@H]1C
InChIInChI=1S/C15H22N2O2S/c1-11-6-5-7-13(12(11)2)16-14(18)10-20-15-8-3-4-9-17(15)19/h3-4,8-9,11-13H,5-7,10H2,1-2H3,(H,16,18)/t11-,12+,13-/m0/s1
InChIKeyWUJVLKHZNYYNTN-XQQFMLRXSA-N
XLogP2.35
TPSA56.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-chlorophenyl)sulfanyl-N-(2,3-dimethylcyclohexyl)acetamide
CID 3590753
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate
CID 11916455
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)sulfanylacetamide
CID 7284425
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 11908002
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[(E)-3-phenylprop-2-enyl]sulfanylacetamide
CID 124838816
2-[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 11881762
N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 11907937
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide
CID 11906066
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 11917860
2-(2,5-dichlorophenyl)sulfanyl-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11917970
N-(2,3-dimethylcyclohexyl)-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 51258646
2-(2-amino-5-fluorophenyl)sulfanyl-N-(2,3-dimethylcyclohexyl)acetamide
CID 79128505

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The IUPAC name of N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (CID 6598224) is N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The canonical SMILES for N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is C[C@H]1[C@@H](NC(=O)CSc2cccc[n+]2[O-])CCC[C@@H]1C.
What is the InChIKey of N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The InChIKey is WUJVLKHZNYYNTN-XQQFMLRXSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-11-6-5-7-13(12(11)2)16-14(18)10-20-15-8-3-4-9-17(15)19/h3-4,8-9,11-13H,5-7,10H2,1-2H3,(H,16,18)/t11-,12+,13-/m0/s1.
What are the key properties of N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide has a molecular weight of 294.42 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is sourced from PubChem (CID 6598224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).