5-[(1S)-1-[(2,5-dimethylphenyl)methylsulfonyl]ethyl]-3-propyl-1,2,4-oxadiazole

C16H22N2O3S — CID 94092484

IUPAC5-[(1S)-1-[(2,5-dimethylphenyl)methylsulfonyl]ethyl]-3-propyl-1,2,4-oxadiazole
SMILESCCCc1noc([C@H](C)S(=O)(=O)Cc2cc(C)ccc2C)n1
InChIInChI=1S/C16H22N2O3S/c1-5-6-15-17-16(21-18-15)13(4)22(19,20)10-14-9-11(2)7-8-12(14)3/h7-9,13H,5-6,10H2,1-4H3/t13-/m0/s1
InChIKeyHAOMEDSWYLNUKG-ZDUSSCGKSA-N
MW322.43 g/mol
LogP3.31
Rot. Bonds6

About 5-[(1S)-1-[(2,5-dimethylphenyl)methylsulfonyl]ethyl]-3-propyl-1,2,4-oxadiazole

5-[(1S)-1-[(2,5-dimethylphenyl)methylsulfonyl]ethyl]-3-propyl-1,2,4-oxadiazole (PubChem CID 94092484) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is 5-[(1S)-1-[(2,5-dimethylphenyl)methylsulfonyl]ethyl]-3-propyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(1S)-1-[(2,5-dimethylphenyl)methylsulfonyl]ethyl]-3-propyl-1,2,4-oxadiazole
PubChem CID94092484
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Name5-[(1S)-1-[(2,5-dimethylphenyl)methylsulfonyl]ethyl]-3-propyl-1,2,4-oxadiazole
SMILESCCCc1noc([C@H](C)S(=O)(=O)Cc2cc(C)ccc2C)n1
InChIInChI=1S/C16H22N2O3S/c1-5-6-15-17-16(21-18-15)13(4)22(19,20)10-14-9-11(2)7-8-12(14)3/h7-9,13H,5-6,10H2,1-4H3/t13-/m0/s1
InChIKeyHAOMEDSWYLNUKG-ZDUSSCGKSA-N
XLogP3.31
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[1-[(3-methyl-1,2-oxazol-5-yl)methylsulfonyl]ethyl]-3-propyl-1,2,4-oxadiazole
CID 47207893
3-butyl-5-[(1R)-1-[(3-methylphenyl)methylsulfonyl]ethyl]-1,2,4-oxadiazole
CID 95047743
3-ethyl-5-(1-methylsulfonylethyl)-1,2,4-oxadiazole
CID 131201821
3-butyl-5-[1-[(2-ethyl-1,3-thiazol-4-yl)methylsulfonyl]ethyl]-1,2,4-oxadiazole
CID 87024592
5-[(1R)-1-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole
CID 35163043
5-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylsulfonyl]pentanenitrile
CID 87023165
1-(3-propyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 43670441
(2,5-dimethylphenyl)methanesulfonamide
CID 69226384
[5-(1-methylsulfonylethyl)-1,2,4-oxadiazol-3-yl]methanol
CID 102660464
5-[(1R)-1-[(2-ethoxyphenyl)methylsulfonyl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 94092462
3-(4-methylphenyl)-5-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,2,4-triazol-4-amine
CID 46604393
ethyl 2-(3-propyl-1,2,4-oxadiazol-5-yl)propanoate
CID 79020555

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-[(2,5-dimethylphenyl)methylsulfonyl]ethyl]-3-propyl-1,2,4-oxadiazole?
The IUPAC name of 5-[(1S)-1-[(2,5-dimethylphenyl)methylsulfonyl]ethyl]-3-propyl-1,2,4-oxadiazole (CID 94092484) is 5-[(1S)-1-[(2,5-dimethylphenyl)methylsulfonyl]ethyl]-3-propyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(1S)-1-[(2,5-dimethylphenyl)methylsulfonyl]ethyl]-3-propyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(1S)-1-[(2,5-dimethylphenyl)methylsulfonyl]ethyl]-3-propyl-1,2,4-oxadiazole is CCCc1noc([C@H](C)S(=O)(=O)Cc2cc(C)ccc2C)n1.
What is the InChIKey of 5-[(1S)-1-[(2,5-dimethylphenyl)methylsulfonyl]ethyl]-3-propyl-1,2,4-oxadiazole?
The InChIKey is HAOMEDSWYLNUKG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-5-6-15-17-16(21-18-15)13(4)22(19,20)10-14-9-11(2)7-8-12(14)3/h7-9,13H,5-6,10H2,1-4H3/t13-/m0/s1.
What are the key properties of 5-[(1S)-1-[(2,5-dimethylphenyl)methylsulfonyl]ethyl]-3-propyl-1,2,4-oxadiazole?
5-[(1S)-1-[(2,5-dimethylphenyl)methylsulfonyl]ethyl]-3-propyl-1,2,4-oxadiazole has a molecular weight of 322.43 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-[(2,5-dimethylphenyl)methylsulfonyl]ethyl]-3-propyl-1,2,4-oxadiazole is sourced from PubChem (CID 94092484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).