N-[[(2S)-oxolan-2-yl]methyl]-2-[4-[(Z)-[(2-pyrimidin-2-ylsulfanylacetyl)hydrazinylidene]methyl]phenoxy]acetamide

C20H23N5O4S — CID 27191296

IUPACN-[[(2S)-oxolan-2-yl]methyl]-2-[4-[(Z)-[(2-pyrimidin-2-ylsulfanylacetyl)hydrazinylidene]methyl]phenoxy]acetamide
SMILESO=C(COc1ccc(/C=N\NC(=O)CSc2ncccn2)cc1)NC[C@@H]1CCCO1
InChIInChI=1S/C20H23N5O4S/c26-18(23-12-17-3-1-10-28-17)13-29-16-6-4-15(5-7-16)11-24-25-19(27)14-30-20-21-8-2-9-22-20/h2,4-9,11,17H,1,3,10,12-14H2,(H,23,26)(H,25,27)/b24-11-/t17-/m0/s1
InChIKeyNDEDWDLMTXHVNR-GQJRVPCCSA-N
MW429.50 g/mol
LogP1.39
Rot. Bonds10

About N-[[(2S)-oxolan-2-yl]methyl]-2-[4-[(Z)-[(2-pyrimidin-2-ylsulfanylacetyl)hydrazinylidene]methyl]phenoxy]acetamide

N-[[(2S)-oxolan-2-yl]methyl]-2-[4-[(Z)-[(2-pyrimidin-2-ylsulfanylacetyl)hydrazinylidene]methyl]phenoxy]acetamide (PubChem CID 27191296) has the molecular formula C20H23N5O4S and a molecular weight of 429.50 g/mol. Its IUPAC name is N-[[(2S)-oxolan-2-yl]methyl]-2-[4-[(Z)-[(2-pyrimidin-2-ylsulfanylacetyl)hydrazinylidene]methyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-[[(2S)-oxolan-2-yl]methyl]-2-[4-[(Z)-[(2-pyrimidin-2-ylsulfanylacetyl)hydrazinylidene]methyl]phenoxy]acetamide
PubChem CID27191296
Molecular FormulaC20H23N5O4S
Molecular Weight429.50 g/mol
Exact Mass429.15
IUPAC NameN-[[(2S)-oxolan-2-yl]methyl]-2-[4-[(Z)-[(2-pyrimidin-2-ylsulfanylacetyl)hydrazinylidene]methyl]phenoxy]acetamide
SMILESO=C(COc1ccc(/C=N\NC(=O)CSc2ncccn2)cc1)NC[C@@H]1CCCO1
InChIInChI=1S/C20H23N5O4S/c26-18(23-12-17-3-1-10-28-17)13-29-16-6-4-15(5-7-16)11-24-25-19(27)14-30-20-21-8-2-9-22-20/h2,4-9,11,17H,1,3,10,12-14H2,(H,23,26)(H,25,27)/b24-11-/t17-/m0/s1
InChIKeyNDEDWDLMTXHVNR-GQJRVPCCSA-N
XLogP1.39
TPSA114.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Related Compounds

N'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]-N-(pyridin-2-ylmethyl)oxamide
CID 94832476
2-methyl-N-[(E)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]propanamide
CID 96842722
4-fluoro-N-[(E)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]benzamide
CID 94833161
2-oxo-N-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]-2-piperidin-1-ylacetamide
CID 94832589
N-(2-methylpropyl)-N'-[(E)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]propanediamide
CID 94832154
N-cyclohexyl-N'-[(Z)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide
CID 94832321
N'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]-N-[(1R)-1-phenylethyl]oxamide
CID 94832397
N',N'-diethyl-N-[(Z)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide
CID 94832517
N-(4-methoxyphenyl)-N'-[(Z)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide
CID 94832842
N-(4-fluorophenyl)-N'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]oxamide
CID 94832691
2-[benzenesulfonyl(benzyl)amino]-N-[(E)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]acetamide
CID 98063648
3,4-dimethoxy-N-[[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]methylideneamino]benzamide
CID 5000951

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-oxolan-2-yl]methyl]-2-[4-[(Z)-[(2-pyrimidin-2-ylsulfanylacetyl)hydrazinylidene]methyl]phenoxy]acetamide?
The IUPAC name of N-[[(2S)-oxolan-2-yl]methyl]-2-[4-[(Z)-[(2-pyrimidin-2-ylsulfanylacetyl)hydrazinylidene]methyl]phenoxy]acetamide (CID 27191296) is N-[[(2S)-oxolan-2-yl]methyl]-2-[4-[(Z)-[(2-pyrimidin-2-ylsulfanylacetyl)hydrazinylidene]methyl]phenoxy]acetamide.
What is the SMILES notation for N-[[(2S)-oxolan-2-yl]methyl]-2-[4-[(Z)-[(2-pyrimidin-2-ylsulfanylacetyl)hydrazinylidene]methyl]phenoxy]acetamide?
The canonical SMILES for N-[[(2S)-oxolan-2-yl]methyl]-2-[4-[(Z)-[(2-pyrimidin-2-ylsulfanylacetyl)hydrazinylidene]methyl]phenoxy]acetamide is O=C(COc1ccc(/C=N\NC(=O)CSc2ncccn2)cc1)NC[C@@H]1CCCO1.
What is the InChIKey of N-[[(2S)-oxolan-2-yl]methyl]-2-[4-[(Z)-[(2-pyrimidin-2-ylsulfanylacetyl)hydrazinylidene]methyl]phenoxy]acetamide?
The InChIKey is NDEDWDLMTXHVNR-GQJRVPCCSA-N. The full InChI is InChI=1S/C20H23N5O4S/c26-18(23-12-17-3-1-10-28-17)13-29-16-6-4-15(5-7-16)11-24-25-19(27)14-30-20-21-8-2-9-22-20/h2,4-9,11,17H,1,3,10,12-14H2,(H,23,26)(H,25,27)/b24-11-/t17-/m0/s1.
What are the key properties of N-[[(2S)-oxolan-2-yl]methyl]-2-[4-[(Z)-[(2-pyrimidin-2-ylsulfanylacetyl)hydrazinylidene]methyl]phenoxy]acetamide?
N-[[(2S)-oxolan-2-yl]methyl]-2-[4-[(Z)-[(2-pyrimidin-2-ylsulfanylacetyl)hydrazinylidene]methyl]phenoxy]acetamide has a molecular weight of 429.50 g/mol, XLogP of 1.39, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-oxolan-2-yl]methyl]-2-[4-[(Z)-[(2-pyrimidin-2-ylsulfanylacetyl)hydrazinylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 27191296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).