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

C22H25N5O5 — CID 94832476

IUPACN'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]-N-(pyridin-2-ylmethyl)oxamide
SMILESO=C(COc1ccc(/C=N\NC(=O)C(=O)NCc2ccccn2)cc1)NC[C@@H]1CCCO1
InChIInChI=1S/C22H25N5O5/c28-20(24-14-19-5-3-11-31-19)15-32-18-8-6-16(7-9-18)12-26-27-22(30)21(29)25-13-17-4-1-2-10-23-17/h1-2,4,6-10,12,19H,3,5,11,13-15H2,(H,24,28)(H,25,29)(H,27,30)/b26-12-/t19-/m0/s1
InChIKeyVISMFLCOXGLPRF-ZRNHNWMXSA-N
MW439.47 g/mol
LogP0.52
Rot. Bonds9

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

N'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]-N-(pyridin-2-ylmethyl)oxamide (PubChem CID 94832476) has the molecular formula C22H25N5O5 and a molecular weight of 439.47 g/mol. Its IUPAC name is N'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]-N-(pyridin-2-ylmethyl)oxamide.

Molecular Properties

Compound NameN'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]-N-(pyridin-2-ylmethyl)oxamide
PubChem CID94832476
Molecular FormulaC22H25N5O5
Molecular Weight439.47 g/mol
Exact Mass439.19
IUPAC NameN'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]-N-(pyridin-2-ylmethyl)oxamide
SMILESO=C(COc1ccc(/C=N\NC(=O)C(=O)NCc2ccccn2)cc1)NC[C@@H]1CCCO1
InChIInChI=1S/C22H25N5O5/c28-20(24-14-19-5-3-11-31-19)15-32-18-8-6-16(7-9-18)12-26-27-22(30)21(29)25-13-17-4-1-2-10-23-17/h1-2,4,6-10,12,19H,3,5,11,13-15H2,(H,24,28)(H,25,29)(H,27,30)/b26-12-/t19-/m0/s1
InChIKeyVISMFLCOXGLPRF-ZRNHNWMXSA-N
XLogP0.52
TPSA131.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'-[(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-[[(2S)-oxolan-2-yl]methyl]-2-[4-[(Z)-[(2-pyrimidin-2-ylsulfanylacetyl)hydrazinylidene]methyl]phenoxy]acetamide
CID 27191296
N'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]-N-[(1R)-1-phenylethyl]oxamide
CID 94832397
N-(4-fluorophenyl)-N'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide
CID 94832691
N-(4-methoxyphenyl)-N'-[(Z)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide
CID 94832842
N',N'-diethyl-N-[(Z)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide
CID 94832517
2-oxo-N-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]-2-piperidin-1-ylacetamide
CID 94832589
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'-[(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

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]-N-(pyridin-2-ylmethyl)oxamide?
The IUPAC name of N'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]-N-(pyridin-2-ylmethyl)oxamide (CID 94832476) is N'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]-N-(pyridin-2-ylmethyl)oxamide.
What is the SMILES notation for N'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]-N-(pyridin-2-ylmethyl)oxamide?
The canonical SMILES for N'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]-N-(pyridin-2-ylmethyl)oxamide is O=C(COc1ccc(/C=N\NC(=O)C(=O)NCc2ccccn2)cc1)NC[C@@H]1CCCO1.
What is the InChIKey of N'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]-N-(pyridin-2-ylmethyl)oxamide?
The InChIKey is VISMFLCOXGLPRF-ZRNHNWMXSA-N. The full InChI is InChI=1S/C22H25N5O5/c28-20(24-14-19-5-3-11-31-19)15-32-18-8-6-16(7-9-18)12-26-27-22(30)21(29)25-13-17-4-1-2-10-23-17/h1-2,4,6-10,12,19H,3,5,11,13-15H2,(H,24,28)(H,25,29)(H,27,30)/b26-12-/t19-/m0/s1.
What are the key properties of N'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]-N-(pyridin-2-ylmethyl)oxamide?
N'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]-N-(pyridin-2-ylmethyl)oxamide has a molecular weight of 439.47 g/mol, XLogP of 0.52, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]-N-(pyridin-2-ylmethyl)oxamide is sourced from PubChem (CID 94832476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).