2-[4-(4-cyanobenzoyl)piperazin-1-yl]-N-[(E)-(5-fluoro-2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide

C24H24FN5O3 — CID 136510233

IUPAC2-[4-(4-cyanobenzoyl)piperazin-1-yl]-N-[(E)-(5-fluoro-2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
SMILESC=CCc1cc(F)cc(/C=N/NC(=O)CN2CCN(C(=O)c3ccc(C#N)cc3)CC2)c1O
InChIInChI=1S/C24H24FN5O3/c1-2-3-19-12-21(25)13-20(23(19)32)15-27-28-22(31)16-29-8-10-30(11-9-29)24(33)18-6-4-17(14-26)5-7-18/h2,4-7,12-13,15,32H,1,3,8-11,16H2,(H,28,31)/b27-15+
InChIKeyURHHGVGFSLCYIJ-JFLMPSFJSA-N
MW449.49 g/mol
LogP2.04
Rot. Bonds7

About 2-[4-(4-cyanobenzoyl)piperazin-1-yl]-N-[(E)-(5-fluoro-2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide

2-[4-(4-cyanobenzoyl)piperazin-1-yl]-N-[(E)-(5-fluoro-2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide (PubChem CID 136510233) has the molecular formula C24H24FN5O3 and a molecular weight of 449.49 g/mol. Its IUPAC name is 2-[4-(4-cyanobenzoyl)piperazin-1-yl]-N-[(E)-(5-fluoro-2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[4-(4-cyanobenzoyl)piperazin-1-yl]-N-[(E)-(5-fluoro-2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
PubChem CID136510233
Molecular FormulaC24H24FN5O3
Molecular Weight449.49 g/mol
Exact Mass449.19
IUPAC Name2-[4-(4-cyanobenzoyl)piperazin-1-yl]-N-[(E)-(5-fluoro-2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
SMILESC=CCc1cc(F)cc(/C=N/NC(=O)CN2CCN(C(=O)c3ccc(C#N)cc3)CC2)c1O
InChIInChI=1S/C24H24FN5O3/c1-2-3-19-12-21(25)13-20(23(19)32)15-27-28-22(31)16-29-8-10-30(11-9-29)24(33)18-6-4-17(14-26)5-7-18/h2,4-7,12-13,15,32H,1,3,8-11,16H2,(H,28,31)/b27-15+
InChIKeyURHHGVGFSLCYIJ-JFLMPSFJSA-N
XLogP2.04
TPSA109.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Pac-1
CID 135421197
N'-[(6-oxo-5-prop-2-enyl-1-cyclohexa-2,4-dienylidene)methyl]-2-[4-(phenylmethyl)-1-piperazinyl]acetohydrazide
CID 1185541
2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
CID 135875948
2-[4-(4-fluorobenzoyl)piperazin-1-yl]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
CID 136510216
2-(4-benzoylpiperazin-1-yl)-N-[(E)-(5-fluoro-2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
CID 136510220
2-[4-(4-cyanobenzoyl)piperazin-1-yl]-N-[(E)-(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]acetamide
CID 136510225
2-(4-benzylpiperazin-1-yl)-N'-[(1Z)-[2-hydroxy-3-(prop-2-en-1-yl)phenyl]methylidene]acetohydrazide
CID 135457726
2-[4-(4-fluorobenzoyl)piperazin-1-yl]-N-[(E)-(5-fluoro-2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
CID 136268305
N-[(E)-(5-fluoro-2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]acetamide
CID 136268306
N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide
CID 136492709
N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]acetamide
CID 136492724
N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]-2-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]acetamide
CID 136492781

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-cyanobenzoyl)piperazin-1-yl]-N-[(E)-(5-fluoro-2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[4-(4-cyanobenzoyl)piperazin-1-yl]-N-[(E)-(5-fluoro-2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide (CID 136510233) is 2-[4-(4-cyanobenzoyl)piperazin-1-yl]-N-[(E)-(5-fluoro-2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[4-(4-cyanobenzoyl)piperazin-1-yl]-N-[(E)-(5-fluoro-2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[4-(4-cyanobenzoyl)piperazin-1-yl]-N-[(E)-(5-fluoro-2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide is C=CCc1cc(F)cc(/C=N/NC(=O)CN2CCN(C(=O)c3ccc(C#N)cc3)CC2)c1O.
What is the InChIKey of 2-[4-(4-cyanobenzoyl)piperazin-1-yl]-N-[(E)-(5-fluoro-2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide?
The InChIKey is URHHGVGFSLCYIJ-JFLMPSFJSA-N. The full InChI is InChI=1S/C24H24FN5O3/c1-2-3-19-12-21(25)13-20(23(19)32)15-27-28-22(31)16-29-8-10-30(11-9-29)24(33)18-6-4-17(14-26)5-7-18/h2,4-7,12-13,15,32H,1,3,8-11,16H2,(H,28,31)/b27-15+.
What are the key properties of 2-[4-(4-cyanobenzoyl)piperazin-1-yl]-N-[(E)-(5-fluoro-2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide?
2-[4-(4-cyanobenzoyl)piperazin-1-yl]-N-[(E)-(5-fluoro-2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide has a molecular weight of 449.49 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-cyanobenzoyl)piperazin-1-yl]-N-[(E)-(5-fluoro-2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide is sourced from PubChem (CID 136510233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).