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

C13H23N3O2S — CID 104637088

IUPAC2-[5-(2-methylthiolan-2-yl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
SMILESCCCOCC(C)(N)c1noc(C2(C)CCCS2)n1
InChIInChI=1S/C13H23N3O2S/c1-4-7-17-9-12(2,14)10-15-11(18-16-10)13(3)6-5-8-19-13/h4-9,14H2,1-3H3
InChIKeyOIFLHZCRXAAOOM-UHFFFAOYSA-N
MW285.41 g/mol
LogP2.41
Rot. Bonds6

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

2-[5-(2-methylthiolan-2-yl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine (PubChem CID 104637088) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is 2-[5-(2-methylthiolan-2-yl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine.

Molecular Properties

Compound Name2-[5-(2-methylthiolan-2-yl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
PubChem CID104637088
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC Name2-[5-(2-methylthiolan-2-yl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
SMILESCCCOCC(C)(N)c1noc(C2(C)CCCS2)n1
InChIInChI=1S/C13H23N3O2S/c1-4-7-17-9-12(2,14)10-15-11(18-16-10)13(3)6-5-8-19-13/h4-9,14H2,1-3H3
InChIKeyOIFLHZCRXAAOOM-UHFFFAOYSA-N
XLogP2.41
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(cycloheptylmethyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
CID 114458872
2-[5-(methylsulfonylmethyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
CID 104637046
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
3-(1-chlorobutyl)-5-(2-methylthiolan-2-yl)-1,2,4-oxadiazole
CID 103096020
1-propoxy-2-[5-(4-propylthiadiazol-5-yl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 104637010
2-[5-(3-ethylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
CID 104637014
2-[5-(5-methyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
CID 104637128
2-[5-(4-methoxythiophen-2-yl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
CID 104637021
1-methoxy-2-[5-(propoxymethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 107940748
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-(2-methylthiolan-2-yl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine?
The IUPAC name of 2-[5-(2-methylthiolan-2-yl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine (CID 104637088) is 2-[5-(2-methylthiolan-2-yl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine.
What is the SMILES notation for 2-[5-(2-methylthiolan-2-yl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine?
The canonical SMILES for 2-[5-(2-methylthiolan-2-yl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine is CCCOCC(C)(N)c1noc(C2(C)CCCS2)n1.
What is the InChIKey of 2-[5-(2-methylthiolan-2-yl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine?
The InChIKey is OIFLHZCRXAAOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-4-7-17-9-12(2,14)10-15-11(18-16-10)13(3)6-5-8-19-13/h4-9,14H2,1-3H3.
What are the key properties of 2-[5-(2-methylthiolan-2-yl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine?
2-[5-(2-methylthiolan-2-yl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine has a molecular weight of 285.41 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-methylthiolan-2-yl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine is sourced from PubChem (CID 104637088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).