4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-[3-(1,3-thiazol-2-yl)prop-2-ynyl]piperidine-4-carboxamide

C25H26ClFN4O3S — CID 22469168

About 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-[3-(1,3-thiazol-2-yl)prop-2-ynyl]piperidine-4-carboxamide

4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-[3-(1,3-thiazol-2-yl)prop-2-ynyl]piperidine-4-carboxamide (PubChem CID 22469168) has the molecular formula C25H26ClFN4O3S and a molecular weight of 517.03 g/mol. Its IUPAC name is 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-[3-(1,3-thiazol-2-yl)prop-2-ynyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-[3-(1,3-thiazol-2-yl)prop-2-ynyl]piperidine-4-carboxamide
• PubChem CID: 22469168
• Molecular Formula: C25H26ClFN4O3S
• Molecular Weight: 517.03 g/mol
• Exact Mass: 516.14
• IUPAC Name: 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-[3-(1,3-thiazol-2-yl)prop-2-ynyl]piperidine-4-carboxamide
• SMILES: COc1ccc2ncc(Cl)c(C(F)CCC3(C(=O)NO)CCN(CC#Cc4nccs4)CC3)c2c1
• InChI: InChI=1S/C25H26ClFN4O3S/c1-34-17-4-5-21-18(15-17)23(19(26)16-29-21)20(27)6-7-25(24(32)30-33)8-12-31(13-9-25)11-2-3-22-28-10-14-35-22/h4-5,10,14-16,20,33H,6-9,11-13H2,1H3,(H,30,32)
• InChIKey: WQKGXEPVLQYNTJ-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 87.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.03
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-[3-(1,3-thiazol-2-yl)prop-2-ynyl]piperidine-4-carboxamide?

The IUPAC name of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-[3-(1,3-thiazol-2-yl)prop-2-ynyl]piperidine-4-carboxamide (CID 22469168) is 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-[3-(1,3-thiazol-2-yl)prop-2-ynyl]piperidine-4-carboxamide.

What is the SMILES notation for 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-[3-(1,3-thiazol-2-yl)prop-2-ynyl]piperidine-4-carboxamide?

The canonical SMILES for 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-[3-(1,3-thiazol-2-yl)prop-2-ynyl]piperidine-4-carboxamide is COc1ccc2ncc(Cl)c(C(F)CCC3(C(=O)NO)CCN(CC#Cc4nccs4)CC3)c2c1.

What is the InChIKey of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-[3-(1,3-thiazol-2-yl)prop-2-ynyl]piperidine-4-carboxamide?

The InChIKey is WQKGXEPVLQYNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN4O3S/c1-34-17-4-5-21-18(15-17)23(19(26)16-29-21)20(27)6-7-25(24(32)30-33)8-12-31(13-9-25)11-2-3-22-28-10-14-35-22/h4-5,10,14-16,20,33H,6-9,11-13H2,1H3,(H,30,32).

What are the key properties of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-[3-(1,3-thiazol-2-yl)prop-2-ynyl]piperidine-4-carboxamide?

4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-[3-(1,3-thiazol-2-yl)prop-2-ynyl]piperidine-4-carboxamide has a molecular weight of 517.03 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-N-hydroxy-1-[3-(1,3-thiazol-2-yl)prop-2-ynyl]piperidine-4-carboxamide is sourced from PubChem (CID 22469168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).