3-(4-ethylphenyl)-5-[(1R)-1-methylsulfonylethyl]-1,2,4-oxadiazole

C13H16N2O3S — CID 99827635

IUPAC3-(4-ethylphenyl)-5-[(1R)-1-methylsulfonylethyl]-1,2,4-oxadiazole
SMILESCCc1ccc(-c2noc([C@@H](C)S(C)(=O)=O)n2)cc1
InChIInChI=1S/C13H16N2O3S/c1-4-10-5-7-11(8-6-10)12-14-13(18-15-12)9(2)19(3,16)17/h5-9H,4H2,1-3H3/t9-/m1/s1
InChIKeyJTMAZQQVJFBSNY-SECBINFHSA-N
MW280.35 g/mol
LogP2.40
Rot. Bonds4

About 3-(4-ethylphenyl)-5-[(1R)-1-methylsulfonylethyl]-1,2,4-oxadiazole

3-(4-ethylphenyl)-5-[(1R)-1-methylsulfonylethyl]-1,2,4-oxadiazole (PubChem CID 99827635) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 3-(4-ethylphenyl)-5-[(1R)-1-methylsulfonylethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-ethylphenyl)-5-[(1R)-1-methylsulfonylethyl]-1,2,4-oxadiazole
PubChem CID99827635
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name3-(4-ethylphenyl)-5-[(1R)-1-methylsulfonylethyl]-1,2,4-oxadiazole
SMILESCCc1ccc(-c2noc([C@@H](C)S(C)(=O)=O)n2)cc1
InChIInChI=1S/C13H16N2O3S/c1-4-10-5-7-11(8-6-10)12-14-13(18-15-12)9(2)19(3,16)17/h5-9H,4H2,1-3H3/t9-/m1/s1
InChIKeyJTMAZQQVJFBSNY-SECBINFHSA-N
XLogP2.40
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-1-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine;hydrochloride
CID 119999979
4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 104685798
5-chloro-3-(4-ethylphenyl)-1,2,4-oxadiazole
CID 60984935
3-ethyl-5-(1-methylsulfonylethyl)-1,2,4-oxadiazole
CID 131201821
4-[5-[1-[4-(2-methylpropyl)phenyl]ethyl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide
CID 25110130
N-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]methanesulfonamide
CID 46262831
3-(5-bromofuran-2-yl)-5-[(1S)-1-methylsulfonylethyl]-1,2,4-oxadiazole
CID 99827655
2-[5-(1-methylsulfonylethyl)-1,2,4-oxadiazol-3-yl]aniline
CID 113422241
N-ethyl-N'-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]oxamide
CID 47093633
1-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 63348432
4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenol
CID 135912791
5-[(4-ethylphenoxy)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 806936

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylphenyl)-5-[(1R)-1-methylsulfonylethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-ethylphenyl)-5-[(1R)-1-methylsulfonylethyl]-1,2,4-oxadiazole (CID 99827635) is 3-(4-ethylphenyl)-5-[(1R)-1-methylsulfonylethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-ethylphenyl)-5-[(1R)-1-methylsulfonylethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-ethylphenyl)-5-[(1R)-1-methylsulfonylethyl]-1,2,4-oxadiazole is CCc1ccc(-c2noc([C@@H](C)S(C)(=O)=O)n2)cc1.
What is the InChIKey of 3-(4-ethylphenyl)-5-[(1R)-1-methylsulfonylethyl]-1,2,4-oxadiazole?
The InChIKey is JTMAZQQVJFBSNY-SECBINFHSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-4-10-5-7-11(8-6-10)12-14-13(18-15-12)9(2)19(3,16)17/h5-9H,4H2,1-3H3/t9-/m1/s1.
What are the key properties of 3-(4-ethylphenyl)-5-[(1R)-1-methylsulfonylethyl]-1,2,4-oxadiazole?
3-(4-ethylphenyl)-5-[(1R)-1-methylsulfonylethyl]-1,2,4-oxadiazole has a molecular weight of 280.35 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylphenyl)-5-[(1R)-1-methylsulfonylethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 99827635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).