3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-N-propylpentan-2-amine

C12H23N3O3S — CID 63350067

IUPAC3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-N-propylpentan-2-amine
SMILESCCCNC(C)C(CC)c1nc(CS(C)(=O)=O)no1
InChIInChI=1S/C12H23N3O3S/c1-5-7-13-9(3)10(6-2)12-14-11(15-18-12)8-19(4,16)17/h9-10,13H,5-8H2,1-4H3
InChIKeyYVOPUKNQKDALJY-UHFFFAOYSA-N
MW289.40 g/mol
LogP1.50
Rot. Bonds8

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

3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-N-propylpentan-2-amine (PubChem CID 63350067) has the molecular formula C12H23N3O3S and a molecular weight of 289.40 g/mol. Its IUPAC name is 3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-N-propylpentan-2-amine.

Molecular Properties

Compound Name3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-N-propylpentan-2-amine
PubChem CID63350067
Molecular FormulaC12H23N3O3S
Molecular Weight289.40 g/mol
Exact Mass289.15
IUPAC Name3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-N-propylpentan-2-amine
SMILESCCCNC(C)C(CC)c1nc(CS(C)(=O)=O)no1
InChIInChI=1S/C12H23N3O3S/c1-5-7-13-9(3)10(6-2)12-14-11(15-18-12)8-19(4,16)17/h9-10,13H,5-8H2,1-4H3
InChIKeyYVOPUKNQKDALJY-UHFFFAOYSA-N
XLogP1.50
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-N-propylpentan-2-amine
CID 63350508
N-propyl-3-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 65134533
N-methyl-1-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 62473448
3-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-N-propylpentan-2-amine
CID 103151073
3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63352639
3-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-N-propylpentan-2-amine
CID 116733136
1-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 62472893
3-[3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-N-propylpentan-2-amine
CID 79713030
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-propylpentan-2-amine
CID 63347982
N-ethyl-3-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 65133728
4-methyl-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 55202198
ethyl 4-methyl-2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]pentanoate
CID 79475476

Frequently Asked Questions

What is the IUPAC name of 3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-N-propylpentan-2-amine?
The IUPAC name of 3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-N-propylpentan-2-amine (CID 63350067) is 3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-N-propylpentan-2-amine.
What is the SMILES notation for 3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-N-propylpentan-2-amine?
The canonical SMILES for 3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-N-propylpentan-2-amine is CCCNC(C)C(CC)c1nc(CS(C)(=O)=O)no1.
What is the InChIKey of 3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-N-propylpentan-2-amine?
The InChIKey is YVOPUKNQKDALJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3S/c1-5-7-13-9(3)10(6-2)12-14-11(15-18-12)8-19(4,16)17/h9-10,13H,5-8H2,1-4H3.
What are the key properties of 3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-N-propylpentan-2-amine?
3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-N-propylpentan-2-amine has a molecular weight of 289.40 g/mol, XLogP of 1.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-N-propylpentan-2-amine is sourced from PubChem (CID 63350067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).