3-[[5-[(3-ethylsulfonylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]-5-methyl-1,2,4-oxadiazole

C15H16N4O4S — CID 75507476

IUPAC3-[[5-[(3-ethylsulfonylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]-5-methyl-1,2,4-oxadiazole
SMILESCCS(=O)(=O)c1cccc(Cc2nc(Cc3noc(C)n3)no2)c1
InChIInChI=1S/C15H16N4O4S/c1-3-24(20,21)12-6-4-5-11(7-12)8-15-17-14(19-23-15)9-13-16-10(2)22-18-13/h4-7H,3,8-9H2,1-2H3
InChIKeyCKFZHSRJXLCFSB-UHFFFAOYSA-N
MW348.38 g/mol
LogP1.74
Rot. Bonds6

About 3-[[5-[(3-ethylsulfonylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]-5-methyl-1,2,4-oxadiazole

3-[[5-[(3-ethylsulfonylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]-5-methyl-1,2,4-oxadiazole (PubChem CID 75507476) has the molecular formula C15H16N4O4S and a molecular weight of 348.38 g/mol. Its IUPAC name is 3-[[5-[(3-ethylsulfonylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]-5-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[[5-[(3-ethylsulfonylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]-5-methyl-1,2,4-oxadiazole
PubChem CID75507476
Molecular FormulaC15H16N4O4S
Molecular Weight348.38 g/mol
Exact Mass348.09
IUPAC Name3-[[5-[(3-ethylsulfonylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]-5-methyl-1,2,4-oxadiazole
SMILESCCS(=O)(=O)c1cccc(Cc2nc(Cc3noc(C)n3)no2)c1
InChIInChI=1S/C15H16N4O4S/c1-3-24(20,21)12-6-4-5-11(7-12)8-15-17-14(19-23-15)9-13-16-10(2)22-18-13/h4-7H,3,8-9H2,1-2H3
InChIKeyCKFZHSRJXLCFSB-UHFFFAOYSA-N
XLogP1.74
TPSA111.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(3-ethylsulfonylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]-5-methyl-1,2,4-oxadiazole?
The IUPAC name of 3-[[5-[(3-ethylsulfonylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]-5-methyl-1,2,4-oxadiazole (CID 75507476) is 3-[[5-[(3-ethylsulfonylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]-5-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[[5-[(3-ethylsulfonylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]-5-methyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[[5-[(3-ethylsulfonylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]-5-methyl-1,2,4-oxadiazole is CCS(=O)(=O)c1cccc(Cc2nc(Cc3noc(C)n3)no2)c1.
What is the InChIKey of 3-[[5-[(3-ethylsulfonylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]-5-methyl-1,2,4-oxadiazole?
The InChIKey is CKFZHSRJXLCFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O4S/c1-3-24(20,21)12-6-4-5-11(7-12)8-15-17-14(19-23-15)9-13-16-10(2)22-18-13/h4-7H,3,8-9H2,1-2H3.
What are the key properties of 3-[[5-[(3-ethylsulfonylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]-5-methyl-1,2,4-oxadiazole?
3-[[5-[(3-ethylsulfonylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]-5-methyl-1,2,4-oxadiazole has a molecular weight of 348.38 g/mol, XLogP of 1.74, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(3-ethylsulfonylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]-5-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 75507476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).