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

C21H21N7O3 — CID 163157253

IUPACN-hydroxy-4-[[(2S)-2-[3-(6-imidazol-1-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzeneamine oxide
SMILES[O-][NH+](O)c1ccc(CN2CCC[C@H]2c2nc(-c3ccc(-n4ccnc4)nc3)no2)cc1
InChIInChI=1S/C21H21N7O3/c29-28(30)17-6-3-15(4-7-17)13-26-10-1-2-18(26)21-24-20(25-31-21)16-5-8-19(23-12-16)27-11-9-22-14-27/h3-9,11-12,14,18,28-29H,1-2,10,13H2/t18-/m0/s1
InChIKeyPPHYHCONFHPMCH-SFHVURJKSA-N
MW419.45 g/mol
LogP2.06
Rot. Bonds6

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

N-hydroxy-4-[[(2S)-2-[3-(6-imidazol-1-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzeneamine oxide (PubChem CID 163157253) has the molecular formula C21H21N7O3 and a molecular weight of 419.45 g/mol. Its IUPAC name is N-hydroxy-4-[[(2S)-2-[3-(6-imidazol-1-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzeneamine oxide.

Molecular Properties

Compound NameN-hydroxy-4-[[(2S)-2-[3-(6-imidazol-1-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzeneamine oxide
PubChem CID163157253
Molecular FormulaC21H21N7O3
Molecular Weight419.45 g/mol
Exact Mass419.17
IUPAC NameN-hydroxy-4-[[(2S)-2-[3-(6-imidazol-1-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzeneamine oxide
SMILES[O-][NH+](O)c1ccc(CN2CCC[C@H]2c2nc(-c3ccc(-n4ccnc4)nc3)no2)cc1
InChIInChI=1S/C21H21N7O3/c29-28(30)17-6-3-15(4-7-17)13-26-10-1-2-18(26)21-24-20(25-31-21)16-5-8-19(23-12-16)27-11-9-22-14-27/h3-9,11-12,14,18,28-29H,1-2,10,13H2/t18-/m0/s1
InChIKeyPPHYHCONFHPMCH-SFHVURJKSA-N
XLogP2.06
TPSA120.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-hydroxy-4-[[2-[3-[6-(2-methoxyethoxy)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzeneamine oxide
CID 163159720
5-(1-cyclohexylpyrrolidin-2-yl)-3-(6-imidazol-1-yl-3-pyridinyl)-1,2,4-oxadiazole
CID 75131350
3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 75614858
4-[5-[5-[1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]morpholine
CID 75131199
3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-[1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 75614864
3-[6-(2-methoxyethoxy)-3-pyridinyl]-5-[(2R)-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 163128524
5-[(2R)-1-benzylpyrrolidin-2-yl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 95147378
5-[(2S)-1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-yl]-3-(6-pyrimidin-5-yl-3-pyridinyl)-1,2,4-oxadiazole
CID 51136911
3-(6-cyclohexyloxy-3-pyridinyl)-5-[1-[(4-methylphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 75131281
5-[(2S)-1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]pyrrolidin-2-yl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 77086922
[4-[5-(1-benzylpyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methanamine
CID 120892545
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-[[(2S)-2-[3-(6-imidazol-1-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzeneamine oxide?
The IUPAC name of 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) is N-hydroxy-4-[[(2S)-2-[3-(6-imidazol-1-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzeneamine oxide.
What is the SMILES notation for N-hydroxy-4-[[(2S)-2-[3-(6-imidazol-1-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzeneamine oxide?
The canonical SMILES for N-hydroxy-4-[[(2S)-2-[3-(6-imidazol-1-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzeneamine oxide is [O-][NH+](O)c1ccc(CN2CCC[C@H]2c2nc(-c3ccc(-n4ccnc4)nc3)no2)cc1.
What is the InChIKey of N-hydroxy-4-[[(2S)-2-[3-(6-imidazol-1-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzeneamine oxide?
The InChIKey is PPHYHCONFHPMCH-SFHVURJKSA-N. The full InChI is InChI=1S/C21H21N7O3/c29-28(30)17-6-3-15(4-7-17)13-26-10-1-2-18(26)21-24-20(25-31-21)16-5-8-19(23-12-16)27-11-9-22-14-27/h3-9,11-12,14,18,28-29H,1-2,10,13H2/t18-/m0/s1.
What are the key properties of N-hydroxy-4-[[(2S)-2-[3-(6-imidazol-1-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzeneamine oxide?
N-hydroxy-4-[[(2S)-2-[3-(6-imidazol-1-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzeneamine oxide has a molecular weight of 419.45 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[[(2S)-2-[3-(6-imidazol-1-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzeneamine oxide is sourced from PubChem (CID 163157253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).