5-[(2,6-dimethylazepan-1-yl)methyl]-3-(methylsulfonylmethyl)-1,2,4-oxadiazole

C13H23N3O3S — CID 75423129

IUPAC5-[(2,6-dimethylazepan-1-yl)methyl]-3-(methylsulfonylmethyl)-1,2,4-oxadiazole
SMILESCC1CCCC(C)N(Cc2nc(CS(C)(=O)=O)no2)C1
InChIInChI=1S/C13H23N3O3S/c1-10-5-4-6-11(2)16(7-10)8-13-14-12(15-19-13)9-20(3,17)18/h10-11H,4-9H2,1-3H3
InChIKeyHTWLBJHEROIJBA-UHFFFAOYSA-N
MW301.41 g/mol
LogP1.62
Rot. Bonds4

About 5-[(2,6-dimethylazepan-1-yl)methyl]-3-(methylsulfonylmethyl)-1,2,4-oxadiazole

5-[(2,6-dimethylazepan-1-yl)methyl]-3-(methylsulfonylmethyl)-1,2,4-oxadiazole (PubChem CID 75423129) has the molecular formula C13H23N3O3S and a molecular weight of 301.41 g/mol. Its IUPAC name is 5-[(2,6-dimethylazepan-1-yl)methyl]-3-(methylsulfonylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(2,6-dimethylazepan-1-yl)methyl]-3-(methylsulfonylmethyl)-1,2,4-oxadiazole
PubChem CID75423129
Molecular FormulaC13H23N3O3S
Molecular Weight301.41 g/mol
Exact Mass301.15
IUPAC Name5-[(2,6-dimethylazepan-1-yl)methyl]-3-(methylsulfonylmethyl)-1,2,4-oxadiazole
SMILESCC1CCCC(C)N(Cc2nc(CS(C)(=O)=O)no2)C1
InChIInChI=1S/C13H23N3O3S/c1-10-5-4-6-11(2)16(7-10)8-13-14-12(15-19-13)9-20(3,17)18/h10-11H,4-9H2,1-3H3
InChIKeyHTWLBJHEROIJBA-UHFFFAOYSA-N
XLogP1.62
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[(2,6-dimethylazepan-1-yl)methyl]-3-(methylsulfonylmethyl)-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

Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-dimethylazepan-1-yl)methyl]-3-(methylsulfonylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(2,6-dimethylazepan-1-yl)methyl]-3-(methylsulfonylmethyl)-1,2,4-oxadiazole (CID 75423129) is 5-[(2,6-dimethylazepan-1-yl)methyl]-3-(methylsulfonylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(2,6-dimethylazepan-1-yl)methyl]-3-(methylsulfonylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(2,6-dimethylazepan-1-yl)methyl]-3-(methylsulfonylmethyl)-1,2,4-oxadiazole is CC1CCCC(C)N(Cc2nc(CS(C)(=O)=O)no2)C1.
What is the InChIKey of 5-[(2,6-dimethylazepan-1-yl)methyl]-3-(methylsulfonylmethyl)-1,2,4-oxadiazole?
The InChIKey is HTWLBJHEROIJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3S/c1-10-5-4-6-11(2)16(7-10)8-13-14-12(15-19-13)9-20(3,17)18/h10-11H,4-9H2,1-3H3.
What are the key properties of 5-[(2,6-dimethylazepan-1-yl)methyl]-3-(methylsulfonylmethyl)-1,2,4-oxadiazole?
5-[(2,6-dimethylazepan-1-yl)methyl]-3-(methylsulfonylmethyl)-1,2,4-oxadiazole has a molecular weight of 301.41 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,6-dimethylazepan-1-yl)methyl]-3-(methylsulfonylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 75423129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).