N-(4-fluorophenyl)-N'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide

C22H23FN4O5 — CID 94832691

IUPACN-(4-fluorophenyl)-N'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide
SMILESO=C(COc1ccc(/C=N\NC(=O)C(=O)Nc2ccc(F)cc2)cc1)NC[C@@H]1CCCO1
InChIInChI=1S/C22H23FN4O5/c23-16-5-7-17(8-6-16)26-21(29)22(30)27-25-12-15-3-9-18(10-4-15)32-14-20(28)24-13-19-2-1-11-31-19/h3-10,12,19H,1-2,11,13-14H2,(H,24,28)(H,26,29)(H,27,30)/b25-12-/t19-/m0/s1
InChIKeyQJKHTUXIUTVDGY-AXKQXYKKSA-N
MW442.45 g/mol
LogP1.59
Rot. Bonds8

About N-(4-fluorophenyl)-N'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide

N-(4-fluorophenyl)-N'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide (PubChem CID 94832691) has the molecular formula C22H23FN4O5 and a molecular weight of 442.45 g/mol. Its IUPAC name is N-(4-fluorophenyl)-N'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-N'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide
PubChem CID94832691
Molecular FormulaC22H23FN4O5
Molecular Weight442.45 g/mol
Exact Mass442.17
IUPAC NameN-(4-fluorophenyl)-N'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide
SMILESO=C(COc1ccc(/C=N\NC(=O)C(=O)Nc2ccc(F)cc2)cc1)NC[C@@H]1CCCO1
InChIInChI=1S/C22H23FN4O5/c23-16-5-7-17(8-6-16)26-21(29)22(30)27-25-12-15-3-9-18(10-4-15)32-14-20(28)24-13-19-2-1-11-31-19/h3-10,12,19H,1-2,11,13-14H2,(H,24,28)(H,26,29)(H,27,30)/b25-12-/t19-/m0/s1
InChIKeyQJKHTUXIUTVDGY-AXKQXYKKSA-N
XLogP1.59
TPSA118.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methoxyphenyl)-N'-[(Z)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide
CID 94832842
4-fluoro-N-[(E)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]benzamide
CID 94833161
ethyl 4-[[2-oxo-2-[(2Z)-2-[[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylidene]hydrazinyl]acetyl]amino]benzoate
CID 94832934
N'-[(Z)-[4-(2-anilino-2-oxoethoxy)phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 94832447
N-cyclohexyl-N'-[(Z)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide
CID 94832321
N'-[(Z)-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 126273203
N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 126269021
N-(2,5-dimethylphenyl)-N'-[(Z)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide
CID 94832642
2-methyl-N-[(E)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]propanamide
CID 96842722
N-(2,4-dimethoxyphenyl)-N'-[(Z)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide
CID 94832912
N-(4-chloro-2-methylphenyl)-N'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide
CID 94832770
2-oxo-N-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]-2-piperidin-1-ylacetamide
CID 94832589

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-N'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide?
The IUPAC name of N-(4-fluorophenyl)-N'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide (CID 94832691) is N-(4-fluorophenyl)-N'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide.
What is the SMILES notation for N-(4-fluorophenyl)-N'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide?
The canonical SMILES for N-(4-fluorophenyl)-N'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide is O=C(COc1ccc(/C=N\NC(=O)C(=O)Nc2ccc(F)cc2)cc1)NC[C@@H]1CCCO1.
What is the InChIKey of N-(4-fluorophenyl)-N'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide?
The InChIKey is QJKHTUXIUTVDGY-AXKQXYKKSA-N. The full InChI is InChI=1S/C22H23FN4O5/c23-16-5-7-17(8-6-16)26-21(29)22(30)27-25-12-15-3-9-18(10-4-15)32-14-20(28)24-13-19-2-1-11-31-19/h3-10,12,19H,1-2,11,13-14H2,(H,24,28)(H,26,29)(H,27,30)/b25-12-/t19-/m0/s1.
What are the key properties of N-(4-fluorophenyl)-N'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide?
N-(4-fluorophenyl)-N'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide has a molecular weight of 442.45 g/mol, XLogP of 1.59, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-N'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide is sourced from PubChem (CID 94832691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).