4-[2-[6-(azepan-1-yl)-3-pyridinyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide

C24H28N4O4 — CID 59697674

IUPAC4-[2-[6-(azepan-1-yl)-3-pyridinyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
SMILESC[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(N3CCCCCC3)nc2)cc1)C(=O)NO
InChIInChI=1S/C24H28N4O4/c1-17(29)22(24(31)27-32)26-23(30)20-11-8-18(9-12-20)6-7-19-10-13-21(25-16-19)28-14-4-2-3-5-15-28/h8-13,16-17,22,29,32H,2-5,14-15H2,1H3,(H,26,30)(H,27,31)/t17-,22+/m1/s1
InChIKeyFSTKRFWAXFGJSB-VGSWGCGISA-N
MW436.51 g/mol
LogP1.85
Rot. Bonds5

About 4-[2-[6-(azepan-1-yl)-3-pyridinyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide

4-[2-[6-(azepan-1-yl)-3-pyridinyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide (PubChem CID 59697674) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is 4-[2-[6-(azepan-1-yl)-3-pyridinyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-[2-[6-(azepan-1-yl)-3-pyridinyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
PubChem CID59697674
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Name4-[2-[6-(azepan-1-yl)-3-pyridinyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
SMILESC[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(N3CCCCCC3)nc2)cc1)C(=O)NO
InChIInChI=1S/C24H28N4O4/c1-17(29)22(24(31)27-32)26-23(30)20-11-8-18(9-12-20)6-7-19-10-13-21(25-16-19)28-14-4-2-3-5-15-28/h8-13,16-17,22,29,32H,2-5,14-15H2,1H3,(H,26,30)(H,27,31)/t17-,22+/m1/s1
InChIKeyFSTKRFWAXFGJSB-VGSWGCGISA-N
XLogP1.85
TPSA114.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 51.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[2-[6-(azepan-1-yl)-3-pyridinyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[(2S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-(6-piperidin-1-yl-3-pyridinyl)ethynyl]benzamide
CID 87684624
4-[2-[4-[[2-(azepan-1-yl)acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59697713
N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[6-(2-methylpyrazol-3-yl)-3-pyridinyl]ethynyl]benzamide
CID 155384665
4-[2-[4-[(cyclooctylamino)methyl]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59698068
4-[2-(4-aminophenyl)ethynyl]-N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;ethene
CID 171510052
4-[2-[4-[[2-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 87361297
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[6-(azepan-1-yl)-3-pyridinyl]benzamide
CID 87199955
N-[(2S)-butan-2-yl]-4-(6-piperidin-1-yl-3-pyridinyl)benzamide
CID 95097436
N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[5-(hydroxymethyl)thiophen-2-yl]ethynyl]benzamide
CID 155407311
4-[2-[4-[(2,2-difluoroethylamino)methyl]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 162545741
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-4-pyridin-4-ylbut-3-en-1-ynyl]benzamide
CID 59417244
4-fluoro-N-[3-methyl-1-oxo-1-[(6-piperidin-1-yl-3-pyridinyl)methylamino]butan-2-yl]benzamide
CID 55735273

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-(azepan-1-yl)-3-pyridinyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-[2-[6-(azepan-1-yl)-3-pyridinyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide (CID 59697674) is 4-[2-[6-(azepan-1-yl)-3-pyridinyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-[2-[6-(azepan-1-yl)-3-pyridinyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-[2-[6-(azepan-1-yl)-3-pyridinyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide is C[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(N3CCCCCC3)nc2)cc1)C(=O)NO.
What is the InChIKey of 4-[2-[6-(azepan-1-yl)-3-pyridinyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?
The InChIKey is FSTKRFWAXFGJSB-VGSWGCGISA-N. The full InChI is InChI=1S/C24H28N4O4/c1-17(29)22(24(31)27-32)26-23(30)20-11-8-18(9-12-20)6-7-19-10-13-21(25-16-19)28-14-4-2-3-5-15-28/h8-13,16-17,22,29,32H,2-5,14-15H2,1H3,(H,26,30)(H,27,31)/t17-,22+/m1/s1.
What are the key properties of 4-[2-[6-(azepan-1-yl)-3-pyridinyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?
4-[2-[6-(azepan-1-yl)-3-pyridinyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide has a molecular weight of 436.51 g/mol, XLogP of 1.85, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-(azepan-1-yl)-3-pyridinyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 59697674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).