5-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-ylmethyl)-3-(methylsulfonylmethyl)-1,2,4-oxadiazole

C15H17N3O3S — CID 75374964

IUPAC5-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-ylmethyl)-3-(methylsulfonylmethyl)-1,2,4-oxadiazole
SMILESCS(=O)(=O)Cc1noc(CN2C3CCC2c2ccccc23)n1
InChIInChI=1S/C15H17N3O3S/c1-22(19,20)9-14-16-15(21-17-14)8-18-12-6-7-13(18)11-5-3-2-4-10(11)12/h2-5,12-13H,6-9H2,1H3
InChIKeyTXYIFHTXNBAHRD-UHFFFAOYSA-N
MW319.39 g/mol
LogP2.01
Rot. Bonds4

About 5-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-ylmethyl)-3-(methylsulfonylmethyl)-1,2,4-oxadiazole

5-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-ylmethyl)-3-(methylsulfonylmethyl)-1,2,4-oxadiazole (PubChem CID 75374964) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is 5-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-ylmethyl)-3-(methylsulfonylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-ylmethyl)-3-(methylsulfonylmethyl)-1,2,4-oxadiazole
PubChem CID75374964
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Name5-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-ylmethyl)-3-(methylsulfonylmethyl)-1,2,4-oxadiazole
SMILESCS(=O)(=O)Cc1noc(CN2C3CCC2c2ccccc23)n1
InChIInChI=1S/C15H17N3O3S/c1-22(19,20)9-14-16-15(21-17-14)8-18-12-6-7-13(18)11-5-3-2-4-10(11)12/h2-5,12-13H,6-9H2,1H3
InChIKeyTXYIFHTXNBAHRD-UHFFFAOYSA-N
XLogP2.01
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-ylmethyl)-3-(methylsulfonylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-ylmethyl)-3-(methylsulfonylmethyl)-1,2,4-oxadiazole (CID 75374964) is 5-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-ylmethyl)-3-(methylsulfonylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-ylmethyl)-3-(methylsulfonylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-ylmethyl)-3-(methylsulfonylmethyl)-1,2,4-oxadiazole is CS(=O)(=O)Cc1noc(CN2C3CCC2c2ccccc23)n1.
What is the InChIKey of 5-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-ylmethyl)-3-(methylsulfonylmethyl)-1,2,4-oxadiazole?
The InChIKey is TXYIFHTXNBAHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-22(19,20)9-14-16-15(21-17-14)8-18-12-6-7-13(18)11-5-3-2-4-10(11)12/h2-5,12-13H,6-9H2,1H3.
What are the key properties of 5-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-ylmethyl)-3-(methylsulfonylmethyl)-1,2,4-oxadiazole?
5-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-ylmethyl)-3-(methylsulfonylmethyl)-1,2,4-oxadiazole has a molecular weight of 319.39 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-ylmethyl)-3-(methylsulfonylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 75374964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).