4-[[(3S,4S,5R)-5-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]methylsulfanyl]pyridine

C38H40N2O3S — CID 10304248

About 4-[[(3S,4S,5R)-5-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]methylsulfanyl]pyridine

4-[[(3S,4S,5R)-5-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]methylsulfanyl]pyridine (PubChem CID 10304248) has the molecular formula C38H40N2O3S and a molecular weight of 604.82 g/mol. Its IUPAC name is 4-[[(3S,4S,5R)-5-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]methylsulfanyl]pyridine.

Molecular Properties

• Compound Name: 4-[[(3S,4S,5R)-5-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]methylsulfanyl]pyridine
• PubChem CID: 10304248
• Molecular Formula: C38H40N2O3S
• Molecular Weight: 604.82 g/mol
• Exact Mass: 604.28
• IUPAC Name: 4-[[(3S,4S,5R)-5-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]methylsulfanyl]pyridine
• SMILES: c1ccc(COCCCOc2ccc([C@@H]3[C@H](CSc4ccncc4)CNC[C@@H]3OCc3ccc4ccccc4c3)cc2)cc1
• InChI: InChI=1S/C38H40N2O3S/c1-2-7-29(8-3-1)26-41-21-6-22-42-35-15-13-32(14-16-35)38-34(28-44-36-17-19-39-20-18-36)24-40-25-37(38)43-27-30-11-12-31-9-4-5-10-33(31)23-30/h1-5,7-20,23,34,37-38,40H,6,21-22,24-28H2/t34-,37-,38+/m0/s1
• InChIKey: CKFYLSMACGXFQB-HDOVXUBWSA-N
• XLogP: 7.90
• TPSA: 52.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.82
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,4S,5R)-5-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]methylsulfanyl]pyridine?

The IUPAC name of 4-[[(3S,4S,5R)-5-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]methylsulfanyl]pyridine (CID 10304248) is 4-[[(3S,4S,5R)-5-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]methylsulfanyl]pyridine.

What is the SMILES notation for 4-[[(3S,4S,5R)-5-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]methylsulfanyl]pyridine?

The canonical SMILES for 4-[[(3S,4S,5R)-5-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]methylsulfanyl]pyridine is c1ccc(COCCCOc2ccc([C@@H]3[C@H](CSc4ccncc4)CNC[C@@H]3OCc3ccc4ccccc4c3)cc2)cc1.

What is the InChIKey of 4-[[(3S,4S,5R)-5-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]methylsulfanyl]pyridine?

The InChIKey is CKFYLSMACGXFQB-HDOVXUBWSA-N. The full InChI is InChI=1S/C38H40N2O3S/c1-2-7-29(8-3-1)26-41-21-6-22-42-35-15-13-32(14-16-35)38-34(28-44-36-17-19-39-20-18-36)24-40-25-37(38)43-27-30-11-12-31-9-4-5-10-33(31)23-30/h1-5,7-20,23,34,37-38,40H,6,21-22,24-28H2/t34-,37-,38+/m0/s1.

What are the key properties of 4-[[(3S,4S,5R)-5-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]methylsulfanyl]pyridine?

4-[[(3S,4S,5R)-5-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]methylsulfanyl]pyridine has a molecular weight of 604.82 g/mol, XLogP of 7.90, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3S,4S,5R)-5-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]methylsulfanyl]pyridine is sourced from PubChem (CID 10304248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).