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

C24H26FN5O3 — CID 136510225

IUPAC2-[4-(4-cyanobenzoyl)piperazin-1-yl]-N-[(E)-(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]acetamide
SMILESCCCc1cc(F)cc(/C=N/NC(=O)CN2CCN(C(=O)c3ccc(C#N)cc3)CC2)c1O
InChIInChI=1S/C24H26FN5O3/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/h4-7,12-13,15,32H,2-3,8-11,16H2,1H3,(H,28,31)/b27-15+
InChIKeyKFXMXQKGINNTOI-JFLMPSFJSA-N
MW451.50 g/mol
LogP2.26
Rot. Bonds7

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

2-[4-(4-cyanobenzoyl)piperazin-1-yl]-N-[(E)-(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]acetamide (PubChem CID 136510225) has the molecular formula C24H26FN5O3 and a molecular weight of 451.50 g/mol. Its IUPAC name is 2-[4-(4-cyanobenzoyl)piperazin-1-yl]-N-[(E)-(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[4-(4-cyanobenzoyl)piperazin-1-yl]-N-[(E)-(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]acetamide
PubChem CID136510225
Molecular FormulaC24H26FN5O3
Molecular Weight451.50 g/mol
Exact Mass451.20
IUPAC Name2-[4-(4-cyanobenzoyl)piperazin-1-yl]-N-[(E)-(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]acetamide
SMILESCCCc1cc(F)cc(/C=N/NC(=O)CN2CCN(C(=O)c3ccc(C#N)cc3)CC2)c1O
InChIInChI=1S/C24H26FN5O3/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/h4-7,12-13,15,32H,2-3,8-11,16H2,1H3,(H,28,31)/b27-15+
InChIKeyKFXMXQKGINNTOI-JFLMPSFJSA-N
XLogP2.26
TPSA109.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 52.26
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[4-(4-cyanobenzoyl)piperazin-1-yl]-N-[(E)-(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-cyanobenzoyl)piperazin-1-yl]-N-[(E)-(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[4-(4-cyanobenzoyl)piperazin-1-yl]-N-[(E)-(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]acetamide (CID 136510225) is 2-[4-(4-cyanobenzoyl)piperazin-1-yl]-N-[(E)-(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[4-(4-cyanobenzoyl)piperazin-1-yl]-N-[(E)-(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[4-(4-cyanobenzoyl)piperazin-1-yl]-N-[(E)-(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]acetamide is CCCc1cc(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-propylphenyl)methylideneamino]acetamide?
The InChIKey is KFXMXQKGINNTOI-JFLMPSFJSA-N. The full InChI is InChI=1S/C24H26FN5O3/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/h4-7,12-13,15,32H,2-3,8-11,16H2,1H3,(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-propylphenyl)methylideneamino]acetamide?
2-[4-(4-cyanobenzoyl)piperazin-1-yl]-N-[(E)-(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]acetamide has a molecular weight of 451.50 g/mol, XLogP of 2.26, 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-propylphenyl)methylideneamino]acetamide is sourced from PubChem (CID 136510225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).