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

C10H19N3O4S — CID 104637046

IUPAC2-[5-(methylsulfonylmethyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
SMILESCCCOCC(C)(N)c1noc(CS(C)(=O)=O)n1
InChIInChI=1S/C10H19N3O4S/c1-4-5-16-7-10(2,11)9-12-8(17-13-9)6-18(3,14)15/h4-7,11H2,1-3H3
InChIKeyLUJCPPLTRGYSIT-UHFFFAOYSA-N
MW277.35 g/mol
LogP0.21
Rot. Bonds7

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

2-[5-(methylsulfonylmethyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine (PubChem CID 104637046) has the molecular formula C10H19N3O4S and a molecular weight of 277.35 g/mol. Its IUPAC name is 2-[5-(methylsulfonylmethyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine.

Molecular Properties

Compound Name2-[5-(methylsulfonylmethyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
PubChem CID104637046
Molecular FormulaC10H19N3O4S
Molecular Weight277.35 g/mol
Exact Mass277.11
IUPAC Name2-[5-(methylsulfonylmethyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
SMILESCCCOCC(C)(N)c1noc(CS(C)(=O)=O)n1
InChIInChI=1S/C10H19N3O4S/c1-4-5-16-7-10(2,11)9-12-8(17-13-9)6-18(3,14)15/h4-7,11H2,1-3H3
InChIKeyLUJCPPLTRGYSIT-UHFFFAOYSA-N
XLogP0.21
TPSA108.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-propoxy-2-[5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 103211847
2-[5-(propan-2-yloxymethyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
CID 104637023
1-methoxy-2-[5-(propoxymethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 107940748
2-[5-(cycloheptylmethyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
CID 114458872
2-[5-[2-(furan-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
CID 104637074
1-ethoxy-2-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 104636628
2-[5-(3-ethylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
CID 104637014
1-ethoxy-2-[5-(1-methylsulfonylethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 104636674
2-[5-(5-methyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
CID 104637128
2-[5-(2-ethoxyethyl)-1,2,4-oxadiazol-3-yl]-1-methoxypropan-2-amine
CID 104636396
2-[5-(5-methylfuran-3-yl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
CID 114822781
2-[5-(6-methyl-2-pyridinyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
CID 104637034

Frequently Asked Questions

What is the IUPAC name of 2-[5-(methylsulfonylmethyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine?
The IUPAC name of 2-[5-(methylsulfonylmethyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine (CID 104637046) is 2-[5-(methylsulfonylmethyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine.
What is the SMILES notation for 2-[5-(methylsulfonylmethyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine?
The canonical SMILES for 2-[5-(methylsulfonylmethyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine is CCCOCC(C)(N)c1noc(CS(C)(=O)=O)n1.
What is the InChIKey of 2-[5-(methylsulfonylmethyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine?
The InChIKey is LUJCPPLTRGYSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O4S/c1-4-5-16-7-10(2,11)9-12-8(17-13-9)6-18(3,14)15/h4-7,11H2,1-3H3.
What are the key properties of 2-[5-(methylsulfonylmethyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine?
2-[5-(methylsulfonylmethyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine has a molecular weight of 277.35 g/mol, XLogP of 0.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(methylsulfonylmethyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine is sourced from PubChem (CID 104637046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).