N-hydroxy-4-[[2-[3-[6-(2-methoxyethoxy)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzeneamine oxide

C21H25N5O5 — CID 163159720

IUPACN-hydroxy-4-[[2-[3-[6-(2-methoxyethoxy)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzeneamine oxide
SMILESCOCCOc1ccc(-c2noc(C3CCCN3Cc3ccc([NH+]([O-])O)cc3)n2)cn1
InChIInChI=1S/C21H25N5O5/c1-29-11-12-30-19-9-6-16(13-22-19)20-23-21(31-24-20)18-3-2-10-25(18)14-15-4-7-17(8-5-15)26(27)28/h4-9,13,18,26-27H,2-3,10-12,14H2,1H3
InChIKeyQNRZPRLURIBBLM-UHFFFAOYSA-N
MW427.46 g/mol
LogP1.90
Rot. Bonds9

About N-hydroxy-4-[[2-[3-[6-(2-methoxyethoxy)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzeneamine oxide

N-hydroxy-4-[[2-[3-[6-(2-methoxyethoxy)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzeneamine oxide (PubChem CID 163159720) has the molecular formula C21H25N5O5 and a molecular weight of 427.46 g/mol. Its IUPAC name is N-hydroxy-4-[[2-[3-[6-(2-methoxyethoxy)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzeneamine oxide.

Molecular Properties

Compound NameN-hydroxy-4-[[2-[3-[6-(2-methoxyethoxy)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzeneamine oxide
PubChem CID163159720
Molecular FormulaC21H25N5O5
Molecular Weight427.46 g/mol
Exact Mass427.19
IUPAC NameN-hydroxy-4-[[2-[3-[6-(2-methoxyethoxy)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzeneamine oxide
SMILESCOCCOc1ccc(-c2noc(C3CCCN3Cc3ccc([NH+]([O-])O)cc3)n2)cn1
InChIInChI=1S/C21H25N5O5/c1-29-11-12-30-19-9-6-16(13-22-19)20-23-21(31-24-20)18-3-2-10-25(18)14-15-4-7-17(8-5-15)26(27)28/h4-9,13,18,26-27H,2-3,10-12,14H2,1H3
InChIKeyQNRZPRLURIBBLM-UHFFFAOYSA-N
XLogP1.90
TPSA121.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[6-(2-methoxyethoxy)-3-pyridinyl]-5-[(2R)-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 163128524
3-[6-(2-methoxyethoxy)-3-pyridinyl]-5-[(2R)-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 162799125
N-hydroxy-4-[[(2S)-2-[3-(6-imidazol-1-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzeneamine oxide
CID 163157253
5-(1-cyclobutylpyrrolidin-2-yl)-3-[6-(2-methoxyethoxy)-3-pyridinyl]-1,2,4-oxadiazole
CID 75131264
1-[4-[2-[3-[6-(2-methoxyethoxy)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]piperidin-1-yl]ethanone
CID 75131231
3-(6-cyclohexyloxy-3-pyridinyl)-5-[1-[(4-methylphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 75131281
3-[2-(2-methoxyethoxy)-4-pyridinyl]-5-[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 75131050
N-[4-[[(2R)-2-[3-[6-(2-methoxyethylamino)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]phenyl]-N-oxidohydroxylamine
CID 163155566
5-[(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]-3-[2-(2-methoxyethoxy)-4-pyridinyl]-1,2,4-oxadiazole
CID 162873515
N-[5-[5-[(2R)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-2-methoxyacetamide
CID 162819862
5-[1-(furan-2-ylmethyl)pyrrolidin-2-yl]-3-(6-methoxy-3-pyridinyl)-1,2,4-oxadiazole
CID 75131386
5-(1-benzylpyrrolidin-2-yl)-3-(6-cyclohexyloxy-3-pyridinyl)-1,2,4-oxadiazole
CID 75131269

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[[2-[3-[6-(2-methoxyethoxy)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzeneamine oxide?
The IUPAC name of N-hydroxy-4-[[2-[3-[6-(2-methoxyethoxy)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzeneamine oxide (CID 163159720) is N-hydroxy-4-[[2-[3-[6-(2-methoxyethoxy)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzeneamine oxide.
What is the SMILES notation for N-hydroxy-4-[[2-[3-[6-(2-methoxyethoxy)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzeneamine oxide?
The canonical SMILES for N-hydroxy-4-[[2-[3-[6-(2-methoxyethoxy)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzeneamine oxide is COCCOc1ccc(-c2noc(C3CCCN3Cc3ccc([NH+]([O-])O)cc3)n2)cn1.
What is the InChIKey of N-hydroxy-4-[[2-[3-[6-(2-methoxyethoxy)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzeneamine oxide?
The InChIKey is QNRZPRLURIBBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O5/c1-29-11-12-30-19-9-6-16(13-22-19)20-23-21(31-24-20)18-3-2-10-25(18)14-15-4-7-17(8-5-15)26(27)28/h4-9,13,18,26-27H,2-3,10-12,14H2,1H3.
What are the key properties of N-hydroxy-4-[[2-[3-[6-(2-methoxyethoxy)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzeneamine oxide?
N-hydroxy-4-[[2-[3-[6-(2-methoxyethoxy)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzeneamine oxide has a molecular weight of 427.46 g/mol, XLogP of 1.90, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[[2-[3-[6-(2-methoxyethoxy)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzeneamine oxide is sourced from PubChem (CID 163159720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).