2-[1-[3-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]phenyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl]oxyacetic acid

C25H28N4O5 — CID 18423593

IUPAC2-[1-[3-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]phenyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl]oxyacetic acid
SMILESCN(/N=C/c1ccc(C2=NOC(C(=O)N3CCC(OCC(=O)O)CC3)C2)cc1)c1ccccc1
InChIInChI=1S/C25H28N4O5/c1-28(20-5-3-2-4-6-20)26-16-18-7-9-19(10-8-18)22-15-23(34-27-22)25(32)29-13-11-21(12-14-29)33-17-24(30)31/h2-10,16,21,23H,11-15,17H2,1H3,(H,30,31)/b26-16+
InChIKeyVSVCIPUNJGPCQF-WGOQTCKBSA-N
MW464.52 g/mol
LogP2.74
Rot. Bonds8

About 2-[1-[3-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]phenyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl]oxyacetic acid

2-[1-[3-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]phenyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl]oxyacetic acid (PubChem CID 18423593) has the molecular formula C25H28N4O5 and a molecular weight of 464.52 g/mol. Its IUPAC name is 2-[1-[3-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]phenyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[3-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]phenyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl]oxyacetic acid
PubChem CID18423593
Molecular FormulaC25H28N4O5
Molecular Weight464.52 g/mol
Exact Mass464.21
IUPAC Name2-[1-[3-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]phenyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl]oxyacetic acid
SMILESCN(/N=C/c1ccc(C2=NOC(C(=O)N3CCC(OCC(=O)O)CC3)C2)cc1)c1ccccc1
InChIInChI=1S/C25H28N4O5/c1-28(20-5-3-2-4-6-20)26-16-18-7-9-19(10-8-18)22-15-23(34-27-22)25(32)29-13-11-21(12-14-29)33-17-24(30)31/h2-10,16,21,23H,11-15,17H2,1H3,(H,30,31)/b26-16+
InChIKeyVSVCIPUNJGPCQF-WGOQTCKBSA-N
XLogP2.74
TPSA104.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]phenyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl]oxyacetic acid?
The IUPAC name of 2-[1-[3-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]phenyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl]oxyacetic acid (CID 18423593) is 2-[1-[3-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]phenyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[3-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]phenyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[3-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]phenyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl]oxyacetic acid is CN(/N=C/c1ccc(C2=NOC(C(=O)N3CCC(OCC(=O)O)CC3)C2)cc1)c1ccccc1.
What is the InChIKey of 2-[1-[3-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]phenyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl]oxyacetic acid?
The InChIKey is VSVCIPUNJGPCQF-WGOQTCKBSA-N. The full InChI is InChI=1S/C25H28N4O5/c1-28(20-5-3-2-4-6-20)26-16-18-7-9-19(10-8-18)22-15-23(34-27-22)25(32)29-13-11-21(12-14-29)33-17-24(30)31/h2-10,16,21,23H,11-15,17H2,1H3,(H,30,31)/b26-16+.
What are the key properties of 2-[1-[3-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]phenyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl]oxyacetic acid?
2-[1-[3-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]phenyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl]oxyacetic acid has a molecular weight of 464.52 g/mol, XLogP of 2.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]phenyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl]oxyacetic acid is sourced from PubChem (CID 18423593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).