2-methyl-4-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine

C9H17N3O3S — CID 62472533

IUPAC2-methyl-4-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCC(C)(N)CCc1nc(CS(C)(=O)=O)no1
InChIInChI=1S/C9H17N3O3S/c1-9(2,10)5-4-8-11-7(12-15-8)6-16(3,13)14/h4-6,10H2,1-3H3
InChIKeyFFQZDXSVDIWUGK-UHFFFAOYSA-N
MW247.32 g/mol
LogP0.28
Rot. Bonds5

About 2-methyl-4-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine

2-methyl-4-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine (PubChem CID 62472533) has the molecular formula C9H17N3O3S and a molecular weight of 247.32 g/mol. Its IUPAC name is 2-methyl-4-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine.

Molecular Properties

Compound Name2-methyl-4-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
PubChem CID62472533
Molecular FormulaC9H17N3O3S
Molecular Weight247.32 g/mol
Exact Mass247.10
IUPAC Name2-methyl-4-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCC(C)(N)CCc1nc(CS(C)(=O)=O)no1
InChIInChI=1S/C9H17N3O3S/c1-9(2,10)5-4-8-11-7(12-15-8)6-16(3,13)14/h4-6,10H2,1-3H3
InChIKeyFFQZDXSVDIWUGK-UHFFFAOYSA-N
XLogP0.28
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-1-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 64670875
4-[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-2-amine
CID 115345411
3-(methylsulfonylmethyl)-5-(2-piperidin-4-ylethyl)-1,2,4-oxadiazole
CID 62475251
2,3-dimethyl-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 65261573
4-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-2-amine
CID 65095005
4-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106524629
2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 62330601
4-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-2-amine
CID 62048503
2-methyl-4-[3-(2-phenoxyethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 62049822
4-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-2-amine
CID 62047964
2-methyl-4-[3-(oxan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 113391174
4-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-2-amine
CID 66070111

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The IUPAC name of 2-methyl-4-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine (CID 62472533) is 2-methyl-4-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine.
What is the SMILES notation for 2-methyl-4-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The canonical SMILES for 2-methyl-4-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine is CC(C)(N)CCc1nc(CS(C)(=O)=O)no1.
What is the InChIKey of 2-methyl-4-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The InChIKey is FFQZDXSVDIWUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O3S/c1-9(2,10)5-4-8-11-7(12-15-8)6-16(3,13)14/h4-6,10H2,1-3H3.
What are the key properties of 2-methyl-4-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
2-methyl-4-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine has a molecular weight of 247.32 g/mol, XLogP of 0.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine is sourced from PubChem (CID 62472533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).