2-[5-[[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]furan-2-yl]benzonitrile

C20H23N3O3S — CID 133122364

IUPAC2-[5-[[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]furan-2-yl]benzonitrile
SMILESCS(=O)(=O)N1C[C@H]2CC[C@@H](C1)N(Cc1ccc(-c3ccccc3C#N)o1)C2
InChIInChI=1S/C20H23N3O3S/c1-27(24,25)23-12-15-6-7-17(13-23)22(11-15)14-18-8-9-20(26-18)19-5-3-2-4-16(19)10-21/h2-5,8-9,15,17H,6-7,11-14H2,1H3/t15-,17-/m0/s1
InChIKeyFBAOYJNCXZXPAM-RDJZCZTQSA-N
MW385.49 g/mol
LogP2.67
Rot. Bonds4

About 2-[5-[[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]furan-2-yl]benzonitrile

2-[5-[[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]furan-2-yl]benzonitrile (PubChem CID 133122364) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is 2-[5-[[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]furan-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[5-[[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]furan-2-yl]benzonitrile
PubChem CID133122364
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name2-[5-[[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]furan-2-yl]benzonitrile
SMILESCS(=O)(=O)N1C[C@H]2CC[C@@H](C1)N(Cc1ccc(-c3ccccc3C#N)o1)C2
InChIInChI=1S/C20H23N3O3S/c1-27(24,25)23-12-15-6-7-17(13-23)22(11-15)14-18-8-9-20(26-18)19-5-3-2-4-16(19)10-21/h2-5,8-9,15,17H,6-7,11-14H2,1H3/t15-,17-/m0/s1
InChIKeyFBAOYJNCXZXPAM-RDJZCZTQSA-N
XLogP2.67
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,5R)-6-benzyl-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane
CID 70739460
3-[[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]benzonitrile
CID 133109786
5-[[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 72864758
2-[5-[[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]methyl]furan-2-yl]benzonitrile
CID 99953712
(1R,5R)-3-methylsulfonyl-6-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 70715281
2-[5-[[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]methyl]furan-2-yl]benzonitrile
CID 95729395
3-cyclohexyl-5-[[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1,2-oxazole
CID 70708804
2-[5-[[(2S)-2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl]furan-2-yl]benzonitrile
CID 99946574
4-[3-[[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]phenyl]morpholine
CID 133124400
1-(2,3-dihydroindol-1-yl)-2-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 72878862
2-[5-[[4-(3-fluoro-2-pyridinyl)piperazin-1-yl]methyl]furan-2-yl]benzonitrile
CID 50979162
3-amino-1-[[5-(2-cyanophenyl)furan-2-yl]methyl]pyrrolidine-3-carboxylic acid
CID 56719656

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]furan-2-yl]benzonitrile?
The IUPAC name of 2-[5-[[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]furan-2-yl]benzonitrile (CID 133122364) is 2-[5-[[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]furan-2-yl]benzonitrile.
What is the SMILES notation for 2-[5-[[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]furan-2-yl]benzonitrile?
The canonical SMILES for 2-[5-[[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]furan-2-yl]benzonitrile is CS(=O)(=O)N1C[C@H]2CC[C@@H](C1)N(Cc1ccc(-c3ccccc3C#N)o1)C2.
What is the InChIKey of 2-[5-[[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]furan-2-yl]benzonitrile?
The InChIKey is FBAOYJNCXZXPAM-RDJZCZTQSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-27(24,25)23-12-15-6-7-17(13-23)22(11-15)14-18-8-9-20(26-18)19-5-3-2-4-16(19)10-21/h2-5,8-9,15,17H,6-7,11-14H2,1H3/t15-,17-/m0/s1.
What are the key properties of 2-[5-[[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]furan-2-yl]benzonitrile?
2-[5-[[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]furan-2-yl]benzonitrile has a molecular weight of 385.49 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]furan-2-yl]benzonitrile is sourced from PubChem (CID 133122364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).