1-[(3-bromo-2-pyridinyl)oxy]-2-methyl-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]propan-2-amine

C16H17BrN4O2S — CID 75398036

IUPAC1-[(3-bromo-2-pyridinyl)oxy]-2-methyl-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]propan-2-amine
SMILESCC(C)(COc1ncccc1Br)NCc1nc(-c2ccsc2)no1
InChIInChI=1S/C16H17BrN4O2S/c1-16(2,10-22-15-12(17)4-3-6-18-15)19-8-13-20-14(21-23-13)11-5-7-24-9-11/h3-7,9,19H,8,10H2,1-2H3
InChIKeyLGBMJPHHQWGXDG-UHFFFAOYSA-N
MW409.31 g/mol
LogP3.90
Rot. Bonds7

About 1-[(3-bromo-2-pyridinyl)oxy]-2-methyl-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]propan-2-amine

1-[(3-bromo-2-pyridinyl)oxy]-2-methyl-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]propan-2-amine (PubChem CID 75398036) has the molecular formula C16H17BrN4O2S and a molecular weight of 409.31 g/mol. Its IUPAC name is 1-[(3-bromo-2-pyridinyl)oxy]-2-methyl-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]propan-2-amine.

Molecular Properties

Compound Name1-[(3-bromo-2-pyridinyl)oxy]-2-methyl-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]propan-2-amine
PubChem CID75398036
Molecular FormulaC16H17BrN4O2S
Molecular Weight409.31 g/mol
Exact Mass408.03
IUPAC Name1-[(3-bromo-2-pyridinyl)oxy]-2-methyl-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]propan-2-amine
SMILESCC(C)(COc1ncccc1Br)NCc1nc(-c2ccsc2)no1
InChIInChI=1S/C16H17BrN4O2S/c1-16(2,10-22-15-12(17)4-3-6-18-15)19-8-13-20-14(21-23-13)11-5-7-24-9-11/h3-7,9,19H,8,10H2,1-2H3
InChIKeyLGBMJPHHQWGXDG-UHFFFAOYSA-N
XLogP3.90
TPSA73.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.31
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-2-pyridinyl)oxy]-2-methyl-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]propan-2-amine?
The IUPAC name of 1-[(3-bromo-2-pyridinyl)oxy]-2-methyl-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]propan-2-amine (CID 75398036) is 1-[(3-bromo-2-pyridinyl)oxy]-2-methyl-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]propan-2-amine.
What is the SMILES notation for 1-[(3-bromo-2-pyridinyl)oxy]-2-methyl-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]propan-2-amine?
The canonical SMILES for 1-[(3-bromo-2-pyridinyl)oxy]-2-methyl-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]propan-2-amine is CC(C)(COc1ncccc1Br)NCc1nc(-c2ccsc2)no1.
What is the InChIKey of 1-[(3-bromo-2-pyridinyl)oxy]-2-methyl-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]propan-2-amine?
The InChIKey is LGBMJPHHQWGXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4O2S/c1-16(2,10-22-15-12(17)4-3-6-18-15)19-8-13-20-14(21-23-13)11-5-7-24-9-11/h3-7,9,19H,8,10H2,1-2H3.
What are the key properties of 1-[(3-bromo-2-pyridinyl)oxy]-2-methyl-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]propan-2-amine?
1-[(3-bromo-2-pyridinyl)oxy]-2-methyl-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]propan-2-amine has a molecular weight of 409.31 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-2-pyridinyl)oxy]-2-methyl-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]propan-2-amine is sourced from PubChem (CID 75398036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).