3-(2-methylpropyl)-5-[(3-methylsulfonylphenoxy)methyl]-1,2,4-oxadiazole

C14H18N2O4S — CID 51081321

IUPAC3-(2-methylpropyl)-5-[(3-methylsulfonylphenoxy)methyl]-1,2,4-oxadiazole
SMILESCC(C)Cc1noc(COc2cccc(S(C)(=O)=O)c2)n1
InChIInChI=1S/C14H18N2O4S/c1-10(2)7-13-15-14(20-16-13)9-19-11-5-4-6-12(8-11)21(3,17)18/h4-6,8,10H,7,9H2,1-3H3
InChIKeyYVPHFHIJRJYULL-UHFFFAOYSA-N
MW310.38 g/mol
LogP2.25
Rot. Bonds6

About 3-(2-methylpropyl)-5-[(3-methylsulfonylphenoxy)methyl]-1,2,4-oxadiazole

3-(2-methylpropyl)-5-[(3-methylsulfonylphenoxy)methyl]-1,2,4-oxadiazole (PubChem CID 51081321) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is 3-(2-methylpropyl)-5-[(3-methylsulfonylphenoxy)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2-methylpropyl)-5-[(3-methylsulfonylphenoxy)methyl]-1,2,4-oxadiazole
PubChem CID51081321
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name3-(2-methylpropyl)-5-[(3-methylsulfonylphenoxy)methyl]-1,2,4-oxadiazole
SMILESCC(C)Cc1noc(COc2cccc(S(C)(=O)=O)c2)n1
InChIInChI=1S/C14H18N2O4S/c1-10(2)7-13-15-14(20-16-13)9-19-11-5-4-6-12(8-11)21(3,17)18/h4-6,8,10H,7,9H2,1-3H3
InChIKeyYVPHFHIJRJYULL-UHFFFAOYSA-N
XLogP2.25
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]ethanone
CID 47019668
2-[4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]acetic acid
CID 43243859
5-[(5-bromo-3-pyridinyl)oxymethyl]-3-(2-methylpropyl)-1,2,4-oxadiazole
CID 84599493
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 3-(ethylsulfamoyl)benzoate
CID 30599756
3-(2-methylpropyl)-5-(pyridin-3-ylsulfonylmethyl)-1,2,4-oxadiazole
CID 146144303
(1R)-1-[3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]ethanol
CID 55189536
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(phenoxymethyl)benzoate
CID 55522496
3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]phenol
CID 43143517
5-[(3-methylsulfonylphenoxy)methyl]-1,2-oxazole-3-carbohydrazide
CID 63569829
3-[[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline
CID 65134780
2-methyl-3-(3-methylsulfonylphenoxy)propanenitrile
CID 43806985
N,3,5-trimethyl-N-[2-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]benzenesulfonamide
CID 53056102

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-5-[(3-methylsulfonylphenoxy)methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(2-methylpropyl)-5-[(3-methylsulfonylphenoxy)methyl]-1,2,4-oxadiazole (CID 51081321) is 3-(2-methylpropyl)-5-[(3-methylsulfonylphenoxy)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2-methylpropyl)-5-[(3-methylsulfonylphenoxy)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(2-methylpropyl)-5-[(3-methylsulfonylphenoxy)methyl]-1,2,4-oxadiazole is CC(C)Cc1noc(COc2cccc(S(C)(=O)=O)c2)n1.
What is the InChIKey of 3-(2-methylpropyl)-5-[(3-methylsulfonylphenoxy)methyl]-1,2,4-oxadiazole?
The InChIKey is YVPHFHIJRJYULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-10(2)7-13-15-14(20-16-13)9-19-11-5-4-6-12(8-11)21(3,17)18/h4-6,8,10H,7,9H2,1-3H3.
What are the key properties of 3-(2-methylpropyl)-5-[(3-methylsulfonylphenoxy)methyl]-1,2,4-oxadiazole?
3-(2-methylpropyl)-5-[(3-methylsulfonylphenoxy)methyl]-1,2,4-oxadiazole has a molecular weight of 310.38 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-5-[(3-methylsulfonylphenoxy)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 51081321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).