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

C24H30FN3O2S2 — CID 21346395

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

[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]piperidin-3-yl]methanol (PubChem CID 21346395) has the molecular formula C24H30FN3O2S2 and a molecular weight of 475.66 g/mol. Its IUPAC name is [(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]piperidin-3-yl]methanol.

Molecular Properties

• Compound Name: [(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]piperidin-3-yl]methanol
• PubChem CID: 21346395
• Molecular Formula: C24H30FN3O2S2
• Molecular Weight: 475.66 g/mol
• Exact Mass: 475.18
• IUPAC Name: [(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]piperidin-3-yl]methanol
• SMILES: COc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CCSc4nccs4)C[C@@H]3CO)c2c1
• InChI: InChI=1S/C24H30FN3O2S2/c1-30-19-3-5-23-21(14-19)20(6-8-26-23)22(25)4-2-17-7-10-28(15-18(17)16-29)11-13-32-24-27-9-12-31-24/h3,5-6,8-9,12,14,17-18,22,29H,2,4,7,10-11,13,15-16H2,1H3/t17-,18-,22-/m1/s1
• InChIKey: RYUDTIFYZIURNQ-JBYIUTFZSA-N
• XLogP: 5.21
• TPSA: 58.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.66
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiazol_SC_A(3)', '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-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]piperidin-3-yl]methanol?

The IUPAC name of [(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]piperidin-3-yl]methanol (CID 21346395) is [(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]piperidin-3-yl]methanol.

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

The canonical SMILES for [(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]piperidin-3-yl]methanol is COc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CCSc4nccs4)C[C@@H]3CO)c2c1.

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

The InChIKey is RYUDTIFYZIURNQ-JBYIUTFZSA-N. The full InChI is InChI=1S/C24H30FN3O2S2/c1-30-19-3-5-23-21(14-19)20(6-8-26-23)22(25)4-2-17-7-10-28(15-18(17)16-29)11-13-32-24-27-9-12-31-24/h3,5-6,8-9,12,14,17-18,22,29H,2,4,7,10-11,13,15-16H2,1H3/t17-,18-,22-/m1/s1.

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

[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]piperidin-3-yl]methanol has a molecular weight of 475.66 g/mol, XLogP of 5.21, 10 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-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]piperidin-3-yl]methanol is sourced from PubChem (CID 21346395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).