4-(8-azabicyclo[3.2.1]oct-2-en-8-ylsulfonyl)-3,5-dimethyl-1,2-oxazole

C12H16N2O3S — CID 90627344

IUPAC4-(8-azabicyclo[3.2.1]oct-2-en-8-ylsulfonyl)-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)N1C2C=CCC1CC2
InChIInChI=1S/C12H16N2O3S/c1-8-12(9(2)17-13-8)18(15,16)14-10-4-3-5-11(14)7-6-10/h3-4,10-11H,5-7H2,1-2H3
InChIKeyFGLFWLHFAHVWKT-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.77
Rot. Bonds2

About 4-(8-azabicyclo[3.2.1]oct-2-en-8-ylsulfonyl)-3,5-dimethyl-1,2-oxazole

4-(8-azabicyclo[3.2.1]oct-2-en-8-ylsulfonyl)-3,5-dimethyl-1,2-oxazole (PubChem CID 90627344) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 4-(8-azabicyclo[3.2.1]oct-2-en-8-ylsulfonyl)-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-(8-azabicyclo[3.2.1]oct-2-en-8-ylsulfonyl)-3,5-dimethyl-1,2-oxazole
PubChem CID90627344
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name4-(8-azabicyclo[3.2.1]oct-2-en-8-ylsulfonyl)-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1S(=O)(=O)N1C2C=CCC1CC2
InChIInChI=1S/C12H16N2O3S/c1-8-12(9(2)17-13-8)18(15,16)14-10-4-3-5-11(14)7-6-10/h3-4,10-11H,5-7H2,1-2H3
InChIKeyFGLFWLHFAHVWKT-UHFFFAOYSA-N
XLogP1.77
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-3,5-dimethyl-1,2-oxazole
CID 120719401
3,5-dimethyl-4-[[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-1,2-oxazole
CID 154884055
4-[[8-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]morpholine
CID 168996153
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]azetidin-3-amine
CID 65245066
[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]methanol
CID 39373161
4-[[4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole
CID 75418937
3,5-dimethyl-4-(2-phenylazetidin-1-yl)sulfonyl-1,2-oxazole
CID 75461129
(2S,5S)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-2,5-dimethylmorpholine
CID 35406723
4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole
CID 11926625
1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]ethanone
CID 63846405
(2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxylic acid
CID 7130999
4-[4-(azetidin-3-yl)piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 66203511

Frequently Asked Questions

What is the IUPAC name of 4-(8-azabicyclo[3.2.1]oct-2-en-8-ylsulfonyl)-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-(8-azabicyclo[3.2.1]oct-2-en-8-ylsulfonyl)-3,5-dimethyl-1,2-oxazole (CID 90627344) is 4-(8-azabicyclo[3.2.1]oct-2-en-8-ylsulfonyl)-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-(8-azabicyclo[3.2.1]oct-2-en-8-ylsulfonyl)-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-(8-azabicyclo[3.2.1]oct-2-en-8-ylsulfonyl)-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1S(=O)(=O)N1C2C=CCC1CC2.
What is the InChIKey of 4-(8-azabicyclo[3.2.1]oct-2-en-8-ylsulfonyl)-3,5-dimethyl-1,2-oxazole?
The InChIKey is FGLFWLHFAHVWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-8-12(9(2)17-13-8)18(15,16)14-10-4-3-5-11(14)7-6-10/h3-4,10-11H,5-7H2,1-2H3.
What are the key properties of 4-(8-azabicyclo[3.2.1]oct-2-en-8-ylsulfonyl)-3,5-dimethyl-1,2-oxazole?
4-(8-azabicyclo[3.2.1]oct-2-en-8-ylsulfonyl)-3,5-dimethyl-1,2-oxazole has a molecular weight of 268.34 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-azabicyclo[3.2.1]oct-2-en-8-ylsulfonyl)-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 90627344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).