1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-pyridin-2-ylsulfanylethanone

C13H18N2O3S — CID 72904741

IUPAC1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-pyridin-2-ylsulfanylethanone
SMILESC[C@@]1(O)CCN(C(=O)CSc2ccccn2)C[C@@H]1O
InChIInChI=1S/C13H18N2O3S/c1-13(18)5-7-15(8-10(13)16)12(17)9-19-11-4-2-3-6-14-11/h2-4,6,10,16,18H,5,7-9H2,1H3/t10-,13+/m0/s1
InChIKeyGKVVICNHVAOIGR-GXFFZTMASA-N
MW282.36 g/mol
LogP0.52
Rot. Bonds3

About 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-pyridin-2-ylsulfanylethanone

1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-pyridin-2-ylsulfanylethanone (PubChem CID 72904741) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-pyridin-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-pyridin-2-ylsulfanylethanone
PubChem CID72904741
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-pyridin-2-ylsulfanylethanone
SMILESC[C@@]1(O)CCN(C(=O)CSc2ccccn2)C[C@@H]1O
InChIInChI=1S/C13H18N2O3S/c1-13(18)5-7-15(8-10(13)16)12(17)9-19-11-4-2-3-6-14-11/h2-4,6,10,16,18H,5,7-9H2,1H3/t10-,13+/m0/s1
InChIKeyGKVVICNHVAOIGR-GXFFZTMASA-N
XLogP0.52
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-pyridin-2-ylsulfanylethanone
CID 133133150
(4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-(2-pyridin-2-ylsulfanylacetyl)-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-carboxamide
CID 72933479
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridin-2-ylsulfanylethanone
CID 25337251
1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 133132637
1-(3-hydroxy-4,4-dimethylpiperidin-1-yl)-2-pyridin-2-ylethanone
CID 115276738
1-(4-benzylpiperidin-1-yl)-2-pyridin-2-ylsulfanylethanone
CID 78760913
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-2-ylsulfanylethanone
CID 7753218
1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 72901145
N-[[8-(2-pyridin-2-ylsulfanylacetyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]cyclohexanecarboxamide
CID 126462175
3-(benzenesulfonyl)-1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]propan-1-one
CID 74234702
N-tert-butyl-2-[4-(2-pyridin-2-ylsulfanylacetyl)piperazin-1-yl]acetamide
CID 24576501
1-[(3S)-3-(2-methoxybenzoyl)piperidin-1-yl]-2-pyridin-2-ylsulfanylethanone
CID 42293000

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-pyridin-2-ylsulfanylethanone?
The IUPAC name of 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-pyridin-2-ylsulfanylethanone (CID 72904741) is 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-pyridin-2-ylsulfanylethanone.
What is the SMILES notation for 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-pyridin-2-ylsulfanylethanone?
The canonical SMILES for 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-pyridin-2-ylsulfanylethanone is C[C@@]1(O)CCN(C(=O)CSc2ccccn2)C[C@@H]1O.
What is the InChIKey of 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-pyridin-2-ylsulfanylethanone?
The InChIKey is GKVVICNHVAOIGR-GXFFZTMASA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-13(18)5-7-15(8-10(13)16)12(17)9-19-11-4-2-3-6-14-11/h2-4,6,10,16,18H,5,7-9H2,1H3/t10-,13+/m0/s1.
What are the key properties of 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-pyridin-2-ylsulfanylethanone?
1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-pyridin-2-ylsulfanylethanone has a molecular weight of 282.36 g/mol, XLogP of 0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-pyridin-2-ylsulfanylethanone is sourced from PubChem (CID 72904741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).