(1S)-1-[3-[2-(3-methoxyazetidin-1-yl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethanamine

C13H17N5O2 — CID 155272222

IUPAC(1S)-1-[3-[2-(3-methoxyazetidin-1-yl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethanamine
SMILESCOC1CN(c2cc(-c3noc([C@H](C)N)n3)ccn2)C1
InChIInChI=1S/C13H17N5O2/c1-8(14)13-16-12(17-20-13)9-3-4-15-11(5-9)18-6-10(7-18)19-2/h3-5,8,10H,6-7,14H2,1-2H3/t8-/m0/s1
InChIKeyUXISLYWICLEFRT-QMMMGPOBSA-N
MW275.31 g/mol
LogP0.99
Rot. Bonds4

About (1S)-1-[3-[2-(3-methoxyazetidin-1-yl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethanamine

(1S)-1-[3-[2-(3-methoxyazetidin-1-yl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethanamine (PubChem CID 155272222) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is (1S)-1-[3-[2-(3-methoxyazetidin-1-yl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[3-[2-(3-methoxyazetidin-1-yl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethanamine
PubChem CID155272222
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC Name(1S)-1-[3-[2-(3-methoxyazetidin-1-yl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethanamine
SMILESCOC1CN(c2cc(-c3noc([C@H](C)N)n3)ccn2)C1
InChIInChI=1S/C13H17N5O2/c1-8(14)13-16-12(17-20-13)9-3-4-15-11(5-9)18-6-10(7-18)19-2/h3-5,8,10H,6-7,14H2,1-2H3/t8-/m0/s1
InChIKeyUXISLYWICLEFRT-QMMMGPOBSA-N
XLogP0.99
TPSA90.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-[2-(3-methoxyazetidin-1-yl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethanamine?
The IUPAC name of (1S)-1-[3-[2-(3-methoxyazetidin-1-yl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethanamine (CID 155272222) is (1S)-1-[3-[2-(3-methoxyazetidin-1-yl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethanamine.
What is the SMILES notation for (1S)-1-[3-[2-(3-methoxyazetidin-1-yl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethanamine?
The canonical SMILES for (1S)-1-[3-[2-(3-methoxyazetidin-1-yl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethanamine is COC1CN(c2cc(-c3noc([C@H](C)N)n3)ccn2)C1.
What is the InChIKey of (1S)-1-[3-[2-(3-methoxyazetidin-1-yl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethanamine?
The InChIKey is UXISLYWICLEFRT-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H17N5O2/c1-8(14)13-16-12(17-20-13)9-3-4-15-11(5-9)18-6-10(7-18)19-2/h3-5,8,10H,6-7,14H2,1-2H3/t8-/m0/s1.
What are the key properties of (1S)-1-[3-[2-(3-methoxyazetidin-1-yl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethanamine?
(1S)-1-[3-[2-(3-methoxyazetidin-1-yl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethanamine has a molecular weight of 275.31 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-[2-(3-methoxyazetidin-1-yl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethanamine is sourced from PubChem (CID 155272222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).