2-[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanylpyridine-3-carboxylate

C16H21N2O3S- — CID 11881762

IUPAC2-[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanylpyridine-3-carboxylate
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)CSc1ncccc1C(=O)[O-]
InChIInChI=1S/C16H22N2O3S/c1-10-5-3-7-13(11(10)2)18-14(19)9-22-15-12(16(20)21)6-4-8-17-15/h4,6,8,10-11,13H,3,5,7,9H2,1-2H3,(H,18,19)(H,20,21)/p-1/t10-,11-,13+/m1/s1
InChIKeyFOKXVWIISHBNCQ-WZRBSPASSA-M
MW321.42 g/mol
LogP1.48
Rot. Bonds5

About 2-[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanylpyridine-3-carboxylate

2-[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanylpyridine-3-carboxylate (PubChem CID 11881762) has the molecular formula C16H21N2O3S- and a molecular weight of 321.42 g/mol. Its IUPAC name is 2-[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name2-[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanylpyridine-3-carboxylate
PubChem CID11881762
Molecular FormulaC16H21N2O3S-
Molecular Weight321.42 g/mol
Exact Mass321.13
IUPAC Name2-[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanylpyridine-3-carboxylate
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)CSc1ncccc1C(=O)[O-]
InChIInChI=1S/C16H22N2O3S/c1-10-5-3-7-13(11(10)2)18-14(19)9-22-15-12(16(20)21)6-4-8-17-15/h4,6,8,10-11,13H,3,5,7,9H2,1-2H3,(H,18,19)(H,20,21)/p-1/t10-,11-,13+/m1/s1
InChIKeyFOKXVWIISHBNCQ-WZRBSPASSA-M
XLogP1.48
TPSA82.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanylpyridine-3-carboxylate with MolForge

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Related Compounds

2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 2403044
N-(2,3-dimethylcyclohexyl)-2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxamide
CID 42943300
2-(1-cyclopropylimidazol-2-yl)sulfanyl-N-(2,3-dimethylcyclohexyl)acetamide
CID 17454224
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 11901333
2-(2-chlorophenyl)sulfanyl-N-(2,3-dimethylcyclohexyl)acetamide
CID 3590753
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide
CID 11906066
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 3986821
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 55391888
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
CID 31750999
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 6598224
2-[(5-chloro-2-pyridinyl)sulfanyl]-N-(2,3-dimethylcyclohexyl)acetamide
CID 112815574
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)sulfanylacetamide
CID 7284425

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The IUPAC name of 2-[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanylpyridine-3-carboxylate (CID 11881762) is 2-[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanylpyridine-3-carboxylate.
What is the SMILES notation for 2-[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The canonical SMILES for 2-[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanylpyridine-3-carboxylate is C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)CSc1ncccc1C(=O)[O-].
What is the InChIKey of 2-[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The InChIKey is FOKXVWIISHBNCQ-WZRBSPASSA-M. The full InChI is InChI=1S/C16H22N2O3S/c1-10-5-3-7-13(11(10)2)18-14(19)9-22-15-12(16(20)21)6-4-8-17-15/h4,6,8,10-11,13H,3,5,7,9H2,1-2H3,(H,18,19)(H,20,21)/p-1/t10-,11-,13+/m1/s1.
What are the key properties of 2-[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanylpyridine-3-carboxylate?
2-[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanylpyridine-3-carboxylate has a molecular weight of 321.42 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanylpyridine-3-carboxylate is sourced from PubChem (CID 11881762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).