(1S)-1-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine

C13H21N5O2 — CID 104894817

IUPAC(1S)-1-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine
SMILESCCCC(OCC)c1noc([C@@H](N)Cc2cnc[nH]2)n1
InChIInChI=1S/C13H21N5O2/c1-3-5-11(19-4-2)12-17-13(20-18-12)10(14)6-9-7-15-8-16-9/h7-8,10-11H,3-6,14H2,1-2H3,(H,15,16)/t10-,11?/m0/s1
InChIKeyJHHVLNQJGIVSBF-VUWPPUDQSA-N
MW279.34 g/mol
LogP1.91
Rot. Bonds8

About (1S)-1-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine

(1S)-1-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine (PubChem CID 104894817) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is (1S)-1-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine.

Molecular Properties

Compound Name(1S)-1-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine
PubChem CID104894817
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC Name(1S)-1-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine
SMILESCCCC(OCC)c1noc([C@@H](N)Cc2cnc[nH]2)n1
InChIInChI=1S/C13H21N5O2/c1-3-5-11(19-4-2)12-17-13(20-18-12)10(14)6-9-7-15-8-16-9/h7-8,10-11H,3-6,14H2,1-2H3,(H,15,16)/t10-,11?/m0/s1
InChIKeyJHHVLNQJGIVSBF-VUWPPUDQSA-N
XLogP1.91
TPSA102.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(1R)-1-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine
CID 104894655
(1S)-1-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565568
(1S)-2-(1H-imidazol-5-yl)-1-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 104894821
(1R)-1-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine
CID 104894834
(1R)-2-(1H-imidazol-5-yl)-1-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 104894707
2-(1H-imidazol-5-yl)-1-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 79954868
(1S)-1-amino-1-[3-[(1S)-1-amino-2-(1H-imidazol-5-yl)ethyl]-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 134344750
(1S,2S)-1-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 104900344
(1S)-1-[3-[2-(diethylamino)ethyl]-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine
CID 29050320
1-(1H-imidazol-5-yl)pentan-2-amine
CID 84752942
(1S)-2-(1H-imidazol-5-yl)-1-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)ethanamine
CID 104894568
1-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine
CID 107925146

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine?
The IUPAC name of (1S)-1-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine (CID 104894817) is (1S)-1-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine.
What is the SMILES notation for (1S)-1-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine?
The canonical SMILES for (1S)-1-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine is CCCC(OCC)c1noc([C@@H](N)Cc2cnc[nH]2)n1.
What is the InChIKey of (1S)-1-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine?
The InChIKey is JHHVLNQJGIVSBF-VUWPPUDQSA-N. The full InChI is InChI=1S/C13H21N5O2/c1-3-5-11(19-4-2)12-17-13(20-18-12)10(14)6-9-7-15-8-16-9/h7-8,10-11H,3-6,14H2,1-2H3,(H,15,16)/t10-,11?/m0/s1.
What are the key properties of (1S)-1-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine?
(1S)-1-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine has a molecular weight of 279.34 g/mol, XLogP of 1.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine is sourced from PubChem (CID 104894817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).