N-[[3-fluoro-4-[7-(2-hydroxy-3-piperidin-1-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamothioyl]-2-(2-fluorophenyl)acetamide

C33H34F2N4O5S — CID 59791962

About N-[[3-fluoro-4-[7-(2-hydroxy-3-piperidin-1-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamothioyl]-2-(2-fluorophenyl)acetamide

N-[[3-fluoro-4-[7-(2-hydroxy-3-piperidin-1-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamothioyl]-2-(2-fluorophenyl)acetamide (PubChem CID 59791962) has the molecular formula C33H34F2N4O5S and a molecular weight of 636.72 g/mol. Its IUPAC name is N-[[3-fluoro-4-[7-(2-hydroxy-3-piperidin-1-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamothioyl]-2-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: N-[[3-fluoro-4-[7-(2-hydroxy-3-piperidin-1-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamothioyl]-2-(2-fluorophenyl)acetamide
• PubChem CID: 59791962
• Molecular Formula: C33H34F2N4O5S
• Molecular Weight: 636.72 g/mol
• Exact Mass: 636.22
• IUPAC Name: N-[[3-fluoro-4-[7-(2-hydroxy-3-piperidin-1-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamothioyl]-2-(2-fluorophenyl)acetamide
• SMILES: COc1cc2c(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4F)cc3F)ccnc2cc1OCC(O)CN1CCCCC1
• InChI: InChI=1S/C33H34F2N4O5S/c1-42-30-17-24-27(18-31(30)43-20-23(40)19-39-13-5-2-6-14-39)36-12-11-28(24)44-29-10-9-22(16-26(29)35)37-33(45)38-32(41)15-21-7-3-4-8-25(21)34/h3-4,7-12,16-18,23,40H,2,5-6,13-15,19-20H2,1H3,(H2,37,38,41,45)
• InChIKey: UWJQDBNLXMGKSX-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 105.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.72
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-[7-(2-hydroxy-3-piperidin-1-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamothioyl]-2-(2-fluorophenyl)acetamide?

The IUPAC name of N-[[3-fluoro-4-[7-(2-hydroxy-3-piperidin-1-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamothioyl]-2-(2-fluorophenyl)acetamide (CID 59791962) is N-[[3-fluoro-4-[7-(2-hydroxy-3-piperidin-1-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamothioyl]-2-(2-fluorophenyl)acetamide.

What is the SMILES notation for N-[[3-fluoro-4-[7-(2-hydroxy-3-piperidin-1-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamothioyl]-2-(2-fluorophenyl)acetamide?

The canonical SMILES for N-[[3-fluoro-4-[7-(2-hydroxy-3-piperidin-1-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamothioyl]-2-(2-fluorophenyl)acetamide is COc1cc2c(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4F)cc3F)ccnc2cc1OCC(O)CN1CCCCC1.

What is the InChIKey of N-[[3-fluoro-4-[7-(2-hydroxy-3-piperidin-1-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamothioyl]-2-(2-fluorophenyl)acetamide?

The InChIKey is UWJQDBNLXMGKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F2N4O5S/c1-42-30-17-24-27(18-31(30)43-20-23(40)19-39-13-5-2-6-14-39)36-12-11-28(24)44-29-10-9-22(16-26(29)35)37-33(45)38-32(41)15-21-7-3-4-8-25(21)34/h3-4,7-12,16-18,23,40H,2,5-6,13-15,19-20H2,1H3,(H2,37,38,41,45).

What are the key properties of N-[[3-fluoro-4-[7-(2-hydroxy-3-piperidin-1-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamothioyl]-2-(2-fluorophenyl)acetamide?

N-[[3-fluoro-4-[7-(2-hydroxy-3-piperidin-1-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamothioyl]-2-(2-fluorophenyl)acetamide has a molecular weight of 636.72 g/mol, XLogP of 5.60, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-fluoro-4-[7-(2-hydroxy-3-piperidin-1-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamothioyl]-2-(2-fluorophenyl)acetamide is sourced from PubChem (CID 59791962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).