5-(butylsulfonylmethyl)-3-phenyl-1,2,4-oxadiazole

C13H16N2O3S — CID 78876864

IUPAC5-(butylsulfonylmethyl)-3-phenyl-1,2,4-oxadiazole
SMILESCCCCS(=O)(=O)Cc1nc(-c2ccccc2)no1
InChIInChI=1S/C13H16N2O3S/c1-2-3-9-19(16,17)10-12-14-13(15-18-12)11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3
InChIKeyCKAXQCHVWJWZJD-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.45
Rot. Bonds6

About 5-(butylsulfonylmethyl)-3-phenyl-1,2,4-oxadiazole

5-(butylsulfonylmethyl)-3-phenyl-1,2,4-oxadiazole (PubChem CID 78876864) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 5-(butylsulfonylmethyl)-3-phenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(butylsulfonylmethyl)-3-phenyl-1,2,4-oxadiazole
PubChem CID78876864
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name5-(butylsulfonylmethyl)-3-phenyl-1,2,4-oxadiazole
SMILESCCCCS(=O)(=O)Cc1nc(-c2ccccc2)no1
InChIInChI=1S/C13H16N2O3S/c1-2-3-9-19(16,17)10-12-14-13(15-18-12)11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3
InChIKeyCKAXQCHVWJWZJD-UHFFFAOYSA-N
XLogP2.45
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-(butylsulfonylmethyl)-3-phenyl-1,2,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-pentyl-3-phenyl-1,2,4-oxadiazole
CID 19658049
N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]methanesulfonamide
CID 4976105
N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butane-1-sulfonamide
CID 110322872
3-methyl-5-(3-phenylpropylsulfonylmethyl)-1,2,4-oxadiazole
CID 126804224
2-(3-phenyl-1,2,4-oxadiazol-5-yl)acetic acid
CID 7017713
5-[(3,4-dimethoxyphenyl)sulfonylmethyl]-3-phenyl-1,2,4-oxadiazole
CID 50819724
5-[(3,5-dimethylphenyl)methylsulfonylmethyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 60531583
[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfonylmethyl]phenyl]-pyrrolidin-1-ylmethanone
CID 78852573
1-(5-phenyl-3,4-dihydropyrazol-2-yl)-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]ethanone
CID 78852557
5-[(4-octylpiperazin-1-yl)methyl]-3-phenyl-1,2,4-oxadiazole
CID 155566908
4-ethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide
CID 110322575
2-phenyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]ethanesulfonamide
CID 110322590

Frequently Asked Questions

What is the IUPAC name of 5-(butylsulfonylmethyl)-3-phenyl-1,2,4-oxadiazole?
The IUPAC name of 5-(butylsulfonylmethyl)-3-phenyl-1,2,4-oxadiazole (CID 78876864) is 5-(butylsulfonylmethyl)-3-phenyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-(butylsulfonylmethyl)-3-phenyl-1,2,4-oxadiazole?
The canonical SMILES for 5-(butylsulfonylmethyl)-3-phenyl-1,2,4-oxadiazole is CCCCS(=O)(=O)Cc1nc(-c2ccccc2)no1.
What is the InChIKey of 5-(butylsulfonylmethyl)-3-phenyl-1,2,4-oxadiazole?
The InChIKey is CKAXQCHVWJWZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-2-3-9-19(16,17)10-12-14-13(15-18-12)11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3.
What are the key properties of 5-(butylsulfonylmethyl)-3-phenyl-1,2,4-oxadiazole?
5-(butylsulfonylmethyl)-3-phenyl-1,2,4-oxadiazole has a molecular weight of 280.35 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butylsulfonylmethyl)-3-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 78876864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).