[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1,3-oxazol-2-ylsulfanyl)propyl]piperidin-3-yl]methanol

C25H32FN3O3S — CID 21346442

About [(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1,3-oxazol-2-ylsulfanyl)propyl]piperidin-3-yl]methanol

[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1,3-oxazol-2-ylsulfanyl)propyl]piperidin-3-yl]methanol (PubChem CID 21346442) has the molecular formula C25H32FN3O3S and a molecular weight of 473.61 g/mol. Its IUPAC name is [(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1,3-oxazol-2-ylsulfanyl)propyl]piperidin-3-yl]methanol.

Molecular Properties

• Compound Name: [(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1,3-oxazol-2-ylsulfanyl)propyl]piperidin-3-yl]methanol
• PubChem CID: 21346442
• Molecular Formula: C25H32FN3O3S
• Molecular Weight: 473.61 g/mol
• Exact Mass: 473.21
• IUPAC Name: [(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1,3-oxazol-2-ylsulfanyl)propyl]piperidin-3-yl]methanol
• SMILES: COc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CCCSc4ncco4)C[C@@H]3CO)c2c1
• InChI: InChI=1S/C25H32FN3O3S/c1-31-20-4-6-24-22(15-20)21(7-9-27-24)23(26)5-3-18-8-12-29(16-19(18)17-30)11-2-14-33-25-28-10-13-32-25/h4,6-7,9-10,13,15,18-19,23,30H,2-3,5,8,11-12,14,16-17H2,1H3/t18-,19-,23-/m1/s1
• InChIKey: RUZSDHJXSITOPK-DNVFCKCGSA-N
• XLogP: 5.14
• TPSA: 71.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.61
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1,3-oxazol-2-ylsulfanyl)propyl]piperidin-3-yl]methanol?

The IUPAC name of [(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1,3-oxazol-2-ylsulfanyl)propyl]piperidin-3-yl]methanol (CID 21346442) is [(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1,3-oxazol-2-ylsulfanyl)propyl]piperidin-3-yl]methanol.

What is the SMILES notation for [(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1,3-oxazol-2-ylsulfanyl)propyl]piperidin-3-yl]methanol?

The canonical SMILES for [(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1,3-oxazol-2-ylsulfanyl)propyl]piperidin-3-yl]methanol is COc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CCCSc4ncco4)C[C@@H]3CO)c2c1.

What is the InChIKey of [(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1,3-oxazol-2-ylsulfanyl)propyl]piperidin-3-yl]methanol?

The InChIKey is RUZSDHJXSITOPK-DNVFCKCGSA-N. The full InChI is InChI=1S/C25H32FN3O3S/c1-31-20-4-6-24-22(15-20)21(7-9-27-24)23(26)5-3-18-8-12-29(16-19(18)17-30)11-2-14-33-25-28-10-13-32-25/h4,6-7,9-10,13,15,18-19,23,30H,2-3,5,8,11-12,14,16-17H2,1H3/t18-,19-,23-/m1/s1.

What are the key properties of [(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1,3-oxazol-2-ylsulfanyl)propyl]piperidin-3-yl]methanol?

[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1,3-oxazol-2-ylsulfanyl)propyl]piperidin-3-yl]methanol has a molecular weight of 473.61 g/mol, XLogP of 5.14, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1,3-oxazol-2-ylsulfanyl)propyl]piperidin-3-yl]methanol is sourced from PubChem (CID 21346442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).