5-[(1S)-1-(2-methoxyethylsulfonyl)ethyl]-3-(2-methylphenyl)-1,2,4-oxadiazole

C14H18N2O4S — CID 95904217

IUPAC5-[(1S)-1-(2-methoxyethylsulfonyl)ethyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
SMILESCOCCS(=O)(=O)[C@@H](C)c1nc(-c2ccccc2C)no1
InChIInChI=1S/C14H18N2O4S/c1-10-6-4-5-7-12(10)13-15-14(20-16-13)11(2)21(17,18)9-8-19-3/h4-7,11H,8-9H2,1-3H3/t11-/m0/s1
InChIKeyHWDJSWTTYAHVJN-NSHDSACASA-N
MW310.38 g/mol
LogP2.17
Rot. Bonds6

About 5-[(1S)-1-(2-methoxyethylsulfonyl)ethyl]-3-(2-methylphenyl)-1,2,4-oxadiazole

5-[(1S)-1-(2-methoxyethylsulfonyl)ethyl]-3-(2-methylphenyl)-1,2,4-oxadiazole (PubChem CID 95904217) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is 5-[(1S)-1-(2-methoxyethylsulfonyl)ethyl]-3-(2-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(1S)-1-(2-methoxyethylsulfonyl)ethyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
PubChem CID95904217
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name5-[(1S)-1-(2-methoxyethylsulfonyl)ethyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
SMILESCOCCS(=O)(=O)[C@@H](C)c1nc(-c2ccccc2C)no1
InChIInChI=1S/C14H18N2O4S/c1-10-6-4-5-7-12(10)13-15-14(20-16-13)11(2)21(17,18)9-8-19-3/h4-7,11H,8-9H2,1-3H3/t11-/m0/s1
InChIKeyHWDJSWTTYAHVJN-NSHDSACASA-N
XLogP2.17
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 ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(diethoxymethyl)-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 63773018
ethyl 3-methyl-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoate
CID 79481020
(1S)-2,2-dimethyl-1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 93057373
3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 63347498
2-[5-(1-methylsulfonylethyl)-1,2,4-oxadiazol-3-yl]aniline
CID 113422241
5-(1-benzylsulfonylethyl)-3-methyl-1,2,4-oxadiazole
CID 47206683
3-[methyl-[1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]propanoic acid
CID 119912223
2-methyl-N-[1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,3-thiazole-4-carboxamide
CID 131905398
(2R)-2-[(1R)-1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]sulfanylbutanamide
CID 97095296
1-(2-methoxyethyl)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]imidazolidine-2,4,5-trione
CID 47021942
5-[(1R)-1-benzylsulfonylethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 95154621
5-[(1S)-1-benzylsulfonylethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 94828409

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-(2-methoxyethylsulfonyl)ethyl]-3-(2-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(1S)-1-(2-methoxyethylsulfonyl)ethyl]-3-(2-methylphenyl)-1,2,4-oxadiazole (CID 95904217) is 5-[(1S)-1-(2-methoxyethylsulfonyl)ethyl]-3-(2-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(1S)-1-(2-methoxyethylsulfonyl)ethyl]-3-(2-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(1S)-1-(2-methoxyethylsulfonyl)ethyl]-3-(2-methylphenyl)-1,2,4-oxadiazole is COCCS(=O)(=O)[C@@H](C)c1nc(-c2ccccc2C)no1.
What is the InChIKey of 5-[(1S)-1-(2-methoxyethylsulfonyl)ethyl]-3-(2-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is HWDJSWTTYAHVJN-NSHDSACASA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-10-6-4-5-7-12(10)13-15-14(20-16-13)11(2)21(17,18)9-8-19-3/h4-7,11H,8-9H2,1-3H3/t11-/m0/s1.
What are the key properties of 5-[(1S)-1-(2-methoxyethylsulfonyl)ethyl]-3-(2-methylphenyl)-1,2,4-oxadiazole?
5-[(1S)-1-(2-methoxyethylsulfonyl)ethyl]-3-(2-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 310.38 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-(2-methoxyethylsulfonyl)ethyl]-3-(2-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 95904217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).