1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

C15H19N3O3S — CID 861905

IUPAC1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)CSc1nnc(-c2ccco2)o1
InChIInChI=1S/C15H19N3O3S/c1-10-5-3-6-11(2)18(10)13(19)9-22-15-17-16-14(21-15)12-7-4-8-20-12/h4,7-8,10-11H,3,5-6,9H2,1-2H3/t10-,11+
InChIKeyBKVPUBPUTPNGRK-PHIMTYICSA-N
MW321.40 g/mol
LogP3.21
Rot. Bonds4

About 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 861905) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
PubChem CID861905
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Name1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)CSc1nnc(-c2ccco2)o1
InChIInChI=1S/C15H19N3O3S/c1-10-5-3-6-11(2)18(10)13(19)9-22-15-17-16-14(21-15)12-7-4-8-20-12/h4,7-8,10-11H,3,5-6,9H2,1-2H3/t10-,11+
InChIKeyBKVPUBPUTPNGRK-PHIMTYICSA-N
XLogP3.21
TPSA72.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,6-dimethylpiperidin-1-yl)-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 3172877
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 862303
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 859563
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 859562
2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 7594806
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 1431926
2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 3171542
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7808638
N-(cyclohexylmethyl)-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4782802
1-(2,6-dimethylpiperidin-1-yl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 21373696
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 1438541
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 7458019

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (CID 861905) is 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is C[C@@H]1CCC[C@H](C)N1C(=O)CSc1nnc(-c2ccco2)o1.
What is the InChIKey of 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is BKVPUBPUTPNGRK-PHIMTYICSA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-10-5-3-6-11(2)18(10)13(19)9-22-15-17-16-14(21-15)12-7-4-8-20-12/h4,7-8,10-11H,3,5-6,9H2,1-2H3/t10-,11+.
What are the key properties of 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 321.40 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 861905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).