4-[4-(2-pyridin-2-ylsulfanylethyl)phenyl]-3-[[4-(2-trimethylsilylethoxymethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylate

C36H43N2O5SSi- — CID 22128357

About 4-[4-(2-pyridin-2-ylsulfanylethyl)phenyl]-3-[[4-(2-trimethylsilylethoxymethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylate

4-[4-(2-pyridin-2-ylsulfanylethyl)phenyl]-3-[[4-(2-trimethylsilylethoxymethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylate (PubChem CID 22128357) has the molecular formula C36H43N2O5SSi- and a molecular weight of 643.90 g/mol. Its IUPAC name is 4-[4-(2-pyridin-2-ylsulfanylethyl)phenyl]-3-[[4-(2-trimethylsilylethoxymethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 4-[4-(2-pyridin-2-ylsulfanylethyl)phenyl]-3-[[4-(2-trimethylsilylethoxymethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylate
• PubChem CID: 22128357
• Molecular Formula: C36H43N2O5SSi-
• Molecular Weight: 643.90 g/mol
• Exact Mass: 643.27
• IUPAC Name: 4-[4-(2-pyridin-2-ylsulfanylethyl)phenyl]-3-[[4-(2-trimethylsilylethoxymethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylate
• SMILES: C[Si](C)(C)CCOCOc1cc(COC2CN(C(=O)[O-])CCC2c2ccc(CCSc3ccccn3)cc2)cc2ccccc12
• InChI: InChI=1S/C36H44N2O5SSi/c1-45(2,3)21-19-41-26-43-33-23-28(22-30-8-4-5-9-31(30)33)25-42-34-24-38(36(39)40)18-15-32(34)29-13-11-27(12-14-29)16-20-44-35-10-6-7-17-37-35/h4-14,17,22-23,32,34H,15-16,18-21,24-26H2,1-3H3,(H,39,40)/p-1
• InChIKey: OVHOWBYGUZHUFO-UHFFFAOYSA-M
• XLogP: 6.98
• TPSA: 83.95 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.90
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-pyridin-2-ylsulfanylethyl)phenyl]-3-[[4-(2-trimethylsilylethoxymethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylate?

The IUPAC name of 4-[4-(2-pyridin-2-ylsulfanylethyl)phenyl]-3-[[4-(2-trimethylsilylethoxymethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylate (CID 22128357) is 4-[4-(2-pyridin-2-ylsulfanylethyl)phenyl]-3-[[4-(2-trimethylsilylethoxymethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylate.

What is the SMILES notation for 4-[4-(2-pyridin-2-ylsulfanylethyl)phenyl]-3-[[4-(2-trimethylsilylethoxymethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylate?

The canonical SMILES for 4-[4-(2-pyridin-2-ylsulfanylethyl)phenyl]-3-[[4-(2-trimethylsilylethoxymethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylate is C[Si](C)(C)CCOCOc1cc(COC2CN(C(=O)[O-])CCC2c2ccc(CCSc3ccccn3)cc2)cc2ccccc12.

What is the InChIKey of 4-[4-(2-pyridin-2-ylsulfanylethyl)phenyl]-3-[[4-(2-trimethylsilylethoxymethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylate?

The InChIKey is OVHOWBYGUZHUFO-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H44N2O5SSi/c1-45(2,3)21-19-41-26-43-33-23-28(22-30-8-4-5-9-31(30)33)25-42-34-24-38(36(39)40)18-15-32(34)29-13-11-27(12-14-29)16-20-44-35-10-6-7-17-37-35/h4-14,17,22-23,32,34H,15-16,18-21,24-26H2,1-3H3,(H,39,40)/p-1.

What are the key properties of 4-[4-(2-pyridin-2-ylsulfanylethyl)phenyl]-3-[[4-(2-trimethylsilylethoxymethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylate?

4-[4-(2-pyridin-2-ylsulfanylethyl)phenyl]-3-[[4-(2-trimethylsilylethoxymethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylate has a molecular weight of 643.90 g/mol, XLogP of 6.98, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2-pyridin-2-ylsulfanylethyl)phenyl]-3-[[4-(2-trimethylsilylethoxymethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylate is sourced from PubChem (CID 22128357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).