1-[(1R,5S)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-2-ylsulfanylethanone

C19H27N3O2S — CID 133133578

IUPAC1-[(1R,5S)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-2-ylsulfanylethanone
SMILESO=C(CSc1ccccn1)N1C[C@@H]2CC[C@H]1CN(C1CCOCC1)C2
InChIInChI=1S/C19H27N3O2S/c23-19(14-25-18-3-1-2-8-20-18)22-12-15-4-5-17(22)13-21(11-15)16-6-9-24-10-7-16/h1-3,8,15-17H,4-7,9-14H2/t15-,17+/m1/s1
InChIKeyUFHAHPFCFQZJQE-WBVHZDCISA-N
MW361.51 g/mol
LogP2.28
Rot. Bonds4

About 1-[(1R,5S)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-2-ylsulfanylethanone

1-[(1R,5S)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-2-ylsulfanylethanone (PubChem CID 133133578) has the molecular formula C19H27N3O2S and a molecular weight of 361.51 g/mol. Its IUPAC name is 1-[(1R,5S)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-[(1R,5S)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-2-ylsulfanylethanone
PubChem CID133133578
Molecular FormulaC19H27N3O2S
Molecular Weight361.51 g/mol
Exact Mass361.18
IUPAC Name1-[(1R,5S)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-2-ylsulfanylethanone
SMILESO=C(CSc1ccccn1)N1C[C@@H]2CC[C@H]1CN(C1CCOCC1)C2
InChIInChI=1S/C19H27N3O2S/c23-19(14-25-18-3-1-2-8-20-18)22-12-15-4-5-17(22)13-21(11-15)16-6-9-24-10-7-16/h1-3,8,15-17H,4-7,9-14H2/t15-,17+/m1/s1
InChIKeyUFHAHPFCFQZJQE-WBVHZDCISA-N
XLogP2.28
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-2-ylsulfanylethanone
CID 70787705
(1R,5R)-N,N-dimethyl-6-(2-pyridin-2-ylsulfanylacetyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72852612
1-[(1R,5S)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-pyridin-4-ylpropan-1-one
CID 133114285
1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyrazin-2-ylethanone
CID 72887049
1-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-methylsulfanylethanone
CID 70758751
(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70758827
[4-(oxan-4-yl)piperazin-1-yl]-[4-(pyridin-2-ylsulfanylmethyl)phenyl]methanone
CID 131913034
2-(4-chloro-3-methylpyrazol-1-yl)-1-[3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 78087875
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridin-2-ylsulfanylethanone
CID 25337251
(5-methyl-1,2-oxazol-3-yl)-[(1R,5S)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 133126114
1H-indol-6-yl-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 72874935
1-[3-hydroxy-3-(2-methylpyrazol-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-pyridin-2-ylsulfanylethanone
CID 110223438

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-2-ylsulfanylethanone?
The IUPAC name of 1-[(1R,5S)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-2-ylsulfanylethanone (CID 133133578) is 1-[(1R,5S)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-2-ylsulfanylethanone.
What is the SMILES notation for 1-[(1R,5S)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-2-ylsulfanylethanone?
The canonical SMILES for 1-[(1R,5S)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-2-ylsulfanylethanone is O=C(CSc1ccccn1)N1C[C@@H]2CC[C@H]1CN(C1CCOCC1)C2.
What is the InChIKey of 1-[(1R,5S)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-2-ylsulfanylethanone?
The InChIKey is UFHAHPFCFQZJQE-WBVHZDCISA-N. The full InChI is InChI=1S/C19H27N3O2S/c23-19(14-25-18-3-1-2-8-20-18)22-12-15-4-5-17(22)13-21(11-15)16-6-9-24-10-7-16/h1-3,8,15-17H,4-7,9-14H2/t15-,17+/m1/s1.
What are the key properties of 1-[(1R,5S)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-2-ylsulfanylethanone?
1-[(1R,5S)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-2-ylsulfanylethanone has a molecular weight of 361.51 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-2-ylsulfanylethanone is sourced from PubChem (CID 133133578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).