3-[5-[1-[(4-acetamidophenyl)methyl]-4-hydroxypyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-N-hydroxybenzeneamine oxide

C21H23N5O5 — CID 163136353

IUPAC3-[5-[1-[(4-acetamidophenyl)methyl]-4-hydroxypyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-N-hydroxybenzeneamine oxide
SMILESCC(=O)Nc1ccc(CN2CC(O)CC2c2nc(-c3cccc([NH+]([O-])O)c3)no2)cc1
InChIInChI=1S/C21H23N5O5/c1-13(27)22-16-7-5-14(6-8-16)11-25-12-18(28)10-19(25)21-23-20(24-31-21)15-3-2-4-17(9-15)26(29)30/h2-9,18-19,26,28-29H,10-12H2,1H3,(H,22,27)
InChIKeyICFSJCQQYZCHJH-UHFFFAOYSA-N
MW425.45 g/mol
LogP1.41
Rot. Bonds6

About 3-[5-[1-[(4-acetamidophenyl)methyl]-4-hydroxypyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-N-hydroxybenzeneamine oxide

3-[5-[1-[(4-acetamidophenyl)methyl]-4-hydroxypyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-N-hydroxybenzeneamine oxide (PubChem CID 163136353) has the molecular formula C21H23N5O5 and a molecular weight of 425.45 g/mol. Its IUPAC name is 3-[5-[1-[(4-acetamidophenyl)methyl]-4-hydroxypyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name3-[5-[1-[(4-acetamidophenyl)methyl]-4-hydroxypyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-N-hydroxybenzeneamine oxide
PubChem CID163136353
Molecular FormulaC21H23N5O5
Molecular Weight425.45 g/mol
Exact Mass425.17
IUPAC Name3-[5-[1-[(4-acetamidophenyl)methyl]-4-hydroxypyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-N-hydroxybenzeneamine oxide
SMILESCC(=O)Nc1ccc(CN2CC(O)CC2c2nc(-c3cccc([NH+]([O-])O)c3)no2)cc1
InChIInChI=1S/C21H23N5O5/c1-13(27)22-16-7-5-14(6-8-16)11-25-12-18(28)10-19(25)21-23-20(24-31-21)15-3-2-4-17(9-15)26(29)30/h2-9,18-19,26,28-29H,10-12H2,1H3,(H,22,27)
InChIKeyICFSJCQQYZCHJH-UHFFFAOYSA-N
XLogP1.41
TPSA139.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 51.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-hydroxy-3-[5-[4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]benzeneamine oxide
CID 163123561
N-hydroxy-4-[[(2R,4R)-4-hydroxy-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzeneamine oxide
CID 163157870
N-hydroxy-3-[5-[4-hydroxy-1-[[5-(hydroxymethyl)furan-2-yl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]benzeneamine oxide
CID 163157206
N-hydroxy-4-[[(2R,4R)-4-hydroxy-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzeneamine oxide
CID 163146866
N-[4-[[4-hydroxy-2-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl]phenyl]acetamide
CID 74506502
(3R,5S)-1-[(4-methylphenyl)methyl]-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 26744337
1-[(4-methylsulfonylphenyl)methyl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 74506570
N-[4-[[4-hydroxy-2-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]phenyl]acetamide
CID 74506946
(3R,5S)-1-[(4-fluorophenyl)methyl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 26743556
(3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ol
CID 163123564
1-[[4-(dimethylamino)phenyl]methyl]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 74506877
4-[[4-hydroxy-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzoic acid
CID 74507350

Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-[(4-acetamidophenyl)methyl]-4-hydroxypyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-N-hydroxybenzeneamine oxide?
The IUPAC name of 3-[5-[1-[(4-acetamidophenyl)methyl]-4-hydroxypyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-N-hydroxybenzeneamine oxide (CID 163136353) is 3-[5-[1-[(4-acetamidophenyl)methyl]-4-hydroxypyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 3-[5-[1-[(4-acetamidophenyl)methyl]-4-hydroxypyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-N-hydroxybenzeneamine oxide?
The canonical SMILES for 3-[5-[1-[(4-acetamidophenyl)methyl]-4-hydroxypyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-N-hydroxybenzeneamine oxide is CC(=O)Nc1ccc(CN2CC(O)CC2c2nc(-c3cccc([NH+]([O-])O)c3)no2)cc1.
What is the InChIKey of 3-[5-[1-[(4-acetamidophenyl)methyl]-4-hydroxypyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-N-hydroxybenzeneamine oxide?
The InChIKey is ICFSJCQQYZCHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O5/c1-13(27)22-16-7-5-14(6-8-16)11-25-12-18(28)10-19(25)21-23-20(24-31-21)15-3-2-4-17(9-15)26(29)30/h2-9,18-19,26,28-29H,10-12H2,1H3,(H,22,27).
What are the key properties of 3-[5-[1-[(4-acetamidophenyl)methyl]-4-hydroxypyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-N-hydroxybenzeneamine oxide?
3-[5-[1-[(4-acetamidophenyl)methyl]-4-hydroxypyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-N-hydroxybenzeneamine oxide has a molecular weight of 425.45 g/mol, XLogP of 1.41, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[1-[(4-acetamidophenyl)methyl]-4-hydroxypyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163136353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).