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

C13H19N3O3S — CID 104637021

IUPAC2-[5-(4-methoxythiophen-2-yl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
SMILESCCCOCC(C)(N)c1noc(-c2cc(OC)cs2)n1
InChIInChI=1S/C13H19N3O3S/c1-4-5-18-8-13(2,14)12-15-11(19-16-12)10-6-9(17-3)7-20-10/h6-7H,4-5,8,14H2,1-3H3
InChIKeyJHSYEZYXLYOGCV-UHFFFAOYSA-N
MW297.38 g/mol
LogP2.41
Rot. Bonds7

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

2-[5-(4-methoxythiophen-2-yl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine (PubChem CID 104637021) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-[5-(4-methoxythiophen-2-yl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine.

Molecular Properties

Compound Name2-[5-(4-methoxythiophen-2-yl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
PubChem CID104637021
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name2-[5-(4-methoxythiophen-2-yl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
SMILESCCCOCC(C)(N)c1noc(-c2cc(OC)cs2)n1
InChIInChI=1S/C13H19N3O3S/c1-4-5-18-8-13(2,14)12-15-11(19-16-12)10-6-9(17-3)7-20-10/h6-7H,4-5,8,14H2,1-3H3
InChIKeyJHSYEZYXLYOGCV-UHFFFAOYSA-N
XLogP2.41
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.41
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

2-[5-(5-methylfuran-3-yl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
CID 114822781
2-[5-(5-methyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
CID 104637128
2-[5-(3-ethylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
CID 104637014
2-[5-(2,4-dibromophenyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
CID 107940756
2-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
CID 104637070
2-[5-(5-fluoro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
CID 104786458
2-[5-(2-chlorofuran-3-yl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
CID 106689504
2-[5-(6-methyl-2-pyridinyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
CID 104637034
2-[5-(4-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
CID 104636965
2-[5-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
CID 104637043
2-[5-(2-bromo-3-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
CID 107983758
2-[5-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine
CID 104637045

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-methoxythiophen-2-yl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine?
The IUPAC name of 2-[5-(4-methoxythiophen-2-yl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine (CID 104637021) is 2-[5-(4-methoxythiophen-2-yl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine.
What is the SMILES notation for 2-[5-(4-methoxythiophen-2-yl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine?
The canonical SMILES for 2-[5-(4-methoxythiophen-2-yl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine is CCCOCC(C)(N)c1noc(-c2cc(OC)cs2)n1.
What is the InChIKey of 2-[5-(4-methoxythiophen-2-yl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine?
The InChIKey is JHSYEZYXLYOGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-4-5-18-8-13(2,14)12-15-11(19-16-12)10-6-9(17-3)7-20-10/h6-7H,4-5,8,14H2,1-3H3.
What are the key properties of 2-[5-(4-methoxythiophen-2-yl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine?
2-[5-(4-methoxythiophen-2-yl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine has a molecular weight of 297.38 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-methoxythiophen-2-yl)-1,2,4-oxadiazol-3-yl]-1-propoxypropan-2-amine is sourced from PubChem (CID 104637021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).