3-butyl-5-[(1R)-1-[(3-methylphenyl)methylsulfonyl]ethyl]-1,2,4-oxadiazole

C16H22N2O3S — CID 95047743

IUPAC3-butyl-5-[(1R)-1-[(3-methylphenyl)methylsulfonyl]ethyl]-1,2,4-oxadiazole
SMILESCCCCc1noc([C@@H](C)S(=O)(=O)Cc2cccc(C)c2)n1
InChIInChI=1S/C16H22N2O3S/c1-4-5-9-15-17-16(21-18-15)13(3)22(19,20)11-14-8-6-7-12(2)10-14/h6-8,10,13H,4-5,9,11H2,1-3H3/t13-/m1/s1
InChIKeyMYIRJKAKVHAISD-CYBMUJFWSA-N
MW322.43 g/mol
LogP3.40
Rot. Bonds7

About 3-butyl-5-[(1R)-1-[(3-methylphenyl)methylsulfonyl]ethyl]-1,2,4-oxadiazole

3-butyl-5-[(1R)-1-[(3-methylphenyl)methylsulfonyl]ethyl]-1,2,4-oxadiazole (PubChem CID 95047743) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is 3-butyl-5-[(1R)-1-[(3-methylphenyl)methylsulfonyl]ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-butyl-5-[(1R)-1-[(3-methylphenyl)methylsulfonyl]ethyl]-1,2,4-oxadiazole
PubChem CID95047743
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Name3-butyl-5-[(1R)-1-[(3-methylphenyl)methylsulfonyl]ethyl]-1,2,4-oxadiazole
SMILESCCCCc1noc([C@@H](C)S(=O)(=O)Cc2cccc(C)c2)n1
InChIInChI=1S/C16H22N2O3S/c1-4-5-9-15-17-16(21-18-15)13(3)22(19,20)11-14-8-6-7-12(2)10-14/h6-8,10,13H,4-5,9,11H2,1-3H3/t13-/m1/s1
InChIKeyMYIRJKAKVHAISD-CYBMUJFWSA-N
XLogP3.40
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(1S)-1-[(2,5-dimethylphenyl)methylsulfonyl]ethyl]-3-propyl-1,2,4-oxadiazole
CID 94092484
3-butyl-5-[1-[(2-ethyl-1,3-thiazol-4-yl)methylsulfonyl]ethyl]-1,2,4-oxadiazole
CID 87024592
5-(1-benzylsulfonylethyl)-3-methyl-1,2,4-oxadiazole
CID 47206683
4-methyl-3-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 63345504
3-butyl-5-propan-2-yl-1,2,4-oxadiazole
CID 123624408
2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]-N-(3-methylphenyl)acetamide
CID 86989468
3-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine
CID 63351206
N-methyl-2-[(3-methylphenyl)methylsulfonyl]pentan-3-amine
CID 64675441
(1S,2R)-1-amino-1-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 104965432
2-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylsulfonyl]-N-cyclohexyl-N-ethylacetamide
CID 86989654
2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]-N-[(4-methylphenyl)methyl]propanamide
CID 86989471
2-[(1R)-1-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-N-(2-methylphenyl)acetamide
CID 97098629

Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-[(1R)-1-[(3-methylphenyl)methylsulfonyl]ethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-butyl-5-[(1R)-1-[(3-methylphenyl)methylsulfonyl]ethyl]-1,2,4-oxadiazole (CID 95047743) is 3-butyl-5-[(1R)-1-[(3-methylphenyl)methylsulfonyl]ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-butyl-5-[(1R)-1-[(3-methylphenyl)methylsulfonyl]ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-butyl-5-[(1R)-1-[(3-methylphenyl)methylsulfonyl]ethyl]-1,2,4-oxadiazole is CCCCc1noc([C@@H](C)S(=O)(=O)Cc2cccc(C)c2)n1.
What is the InChIKey of 3-butyl-5-[(1R)-1-[(3-methylphenyl)methylsulfonyl]ethyl]-1,2,4-oxadiazole?
The InChIKey is MYIRJKAKVHAISD-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-4-5-9-15-17-16(21-18-15)13(3)22(19,20)11-14-8-6-7-12(2)10-14/h6-8,10,13H,4-5,9,11H2,1-3H3/t13-/m1/s1.
What are the key properties of 3-butyl-5-[(1R)-1-[(3-methylphenyl)methylsulfonyl]ethyl]-1,2,4-oxadiazole?
3-butyl-5-[(1R)-1-[(3-methylphenyl)methylsulfonyl]ethyl]-1,2,4-oxadiazole has a molecular weight of 322.43 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-[(1R)-1-[(3-methylphenyl)methylsulfonyl]ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 95047743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).