Quinolone-based HDAC inhibitor 4p

C₂₃H₂₂N₄O₅S — CID 131953874

About Quinolone-based HDAC inhibitor 4p

Quinolone-based HDAC inhibitor 4p (PubChem CID 131953874) has the molecular formula C₂₃H₂₂N₄O₅S and a molecular weight of 466.52 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-1-[5-(hydroxyamino)-5-oxopentyl]-6-methoxy-4-oxoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: Quinolone-based HDAC inhibitor 4p
• PubChem CID: 131953874
• Molecular Formula: C₂₃H₂₂N₄O₅S
• Molecular Weight: 466.52 g/mol
• Exact Mass: 466.13
• IUPAC Name: N-(1,3-benzothiazol-2-yl)-1-[5-(hydroxyamino)-5-oxopentyl]-6-methoxy-4-oxoquinoline-3-carboxamide
• SMILES: COc1ccc2c(c1)c(=O)c(C(=O)Nc1nc3ccccc3s1)cn2CCCCC(=O)NO
• InChI: InChI=1S/C23H22N4O5S/c1-32-14-9-10-18-15(12-14)21(29)16(13-27(18)11-5-4-8-20(28)26-31)22(30)25-23-24-17-6-2-3-7-19(17)33-23/h2-3,6-7,9-10,12-13,31H,4-5,8,11H2,1H3,(H,26,28)(H,24,25,30)
• InChIKey: IBZSPGLSWILHJA-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 122.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.52
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Quinolone-based HDAC inhibitor 4p?

The IUPAC name of Quinolone-based HDAC inhibitor 4p (CID 131953874) is N-(1,3-benzothiazol-2-yl)-1-[5-(hydroxyamino)-5-oxopentyl]-6-methoxy-4-oxoquinoline-3-carboxamide.

What is the SMILES notation for Quinolone-based HDAC inhibitor 4p?

The canonical SMILES for Quinolone-based HDAC inhibitor 4p is COc1ccc2c(c1)c(=O)c(C(=O)Nc1nc3ccccc3s1)cn2CCCCC(=O)NO.

What is the InChIKey of Quinolone-based HDAC inhibitor 4p?

The InChIKey is IBZSPGLSWILHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O5S/c1-32-14-9-10-18-15(12-14)21(29)16(13-27(18)11-5-4-8-20(28)26-31)22(30)25-23-24-17-6-2-3-7-19(17)33-23/h2-3,6-7,9-10,12-13,31H,4-5,8,11H2,1H3,(H,26,28)(H,24,25,30).

What are the key properties of Quinolone-based HDAC inhibitor 4p?

Quinolone-based HDAC inhibitor 4p has a molecular weight of 466.52 g/mol, XLogP of 3.55, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Quinolone-based HDAC inhibitor 4p is sourced from PubChem (CID 131953874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 131953874 — identifiers, structure, computed properties (public domain)

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