5-[[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-3-phenyl-1,2,4-oxadiazole

C17H22N4O3S — CID 72864758

IUPAC5-[[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-3-phenyl-1,2,4-oxadiazole
SMILESCS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(Cc1nc(-c3ccccc3)no1)C2
InChIInChI=1S/C17H22N4O3S/c1-25(22,23)21-10-13-7-8-15(11-21)20(9-13)12-16-18-17(19-24-16)14-5-3-2-4-6-14/h2-6,13,15H,7-12H2,1H3/t13-,15-/m1/s1
InChIKeyIVZJGQGOIGWNIW-UKRRQHHQSA-N
MW362.46 g/mol
LogP1.59
Rot. Bonds4

About 5-[[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-3-phenyl-1,2,4-oxadiazole

5-[[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-3-phenyl-1,2,4-oxadiazole (PubChem CID 72864758) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is 5-[[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-3-phenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-3-phenyl-1,2,4-oxadiazole
PubChem CID72864758
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Name5-[[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-3-phenyl-1,2,4-oxadiazole
SMILESCS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(Cc1nc(-c3ccccc3)no1)C2
InChIInChI=1S/C17H22N4O3S/c1-25(22,23)21-10-13-7-8-15(11-21)20(9-13)12-16-18-17(19-24-16)14-5-3-2-4-6-14/h2-6,13,15H,7-12H2,1H3/t13-,15-/m1/s1
InChIKeyIVZJGQGOIGWNIW-UKRRQHHQSA-N
XLogP1.59
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1R,5R)-6-benzyl-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane
CID 70739460
3-phenyl-5-[[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1,2,4-oxadiazole
CID 72941255
(1R,5R)-3-methylsulfonyl-6-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 70715281
(1R,5R)-6-(1-benzofuran-2-ylmethyl)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane
CID 72885741
6-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane
CID 156607243
methyl 4-[5-[[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 133135115
[(2R)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-2-yl]methanol
CID 62046532
2-[5-[[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]furan-2-yl]benzonitrile
CID 133122364
(1R,5R)-N,N-dimethyl-6-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 70774588
N-methyl-1-methylsulfonyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide
CID 50945556
[(2S,4S)-4-fluoro-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-2-yl]methanol
CID 128986665
1-phenyl-2-[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-2-yl]ethanol
CID 111490240

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-3-phenyl-1,2,4-oxadiazole?
The IUPAC name of 5-[[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-3-phenyl-1,2,4-oxadiazole (CID 72864758) is 5-[[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-3-phenyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-3-phenyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-3-phenyl-1,2,4-oxadiazole is CS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(Cc1nc(-c3ccccc3)no1)C2.
What is the InChIKey of 5-[[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-3-phenyl-1,2,4-oxadiazole?
The InChIKey is IVZJGQGOIGWNIW-UKRRQHHQSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-25(22,23)21-10-13-7-8-15(11-21)20(9-13)12-16-18-17(19-24-16)14-5-3-2-4-6-14/h2-6,13,15H,7-12H2,1H3/t13-,15-/m1/s1.
What are the key properties of 5-[[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-3-phenyl-1,2,4-oxadiazole?
5-[[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-3-phenyl-1,2,4-oxadiazole has a molecular weight of 362.46 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-3-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 72864758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).