ethyl 4-[2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-1,3-thiazol-4-yl]-3-(6-methoxy-3-pyridinyl)butanoate

C35H44N2O4SSi — CID 21059941

About ethyl 4-[2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-1,3-thiazol-4-yl]-3-(6-methoxy-3-pyridinyl)butanoate

ethyl 4-[2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-1,3-thiazol-4-yl]-3-(6-methoxy-3-pyridinyl)butanoate (PubChem CID 21059941) has the molecular formula C35H44N2O4SSi and a molecular weight of 616.90 g/mol. Its IUPAC name is ethyl 4-[2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-1,3-thiazol-4-yl]-3-(6-methoxy-3-pyridinyl)butanoate.

Molecular Properties

• Compound Name: ethyl 4-[2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-1,3-thiazol-4-yl]-3-(6-methoxy-3-pyridinyl)butanoate
• PubChem CID: 21059941
• Molecular Formula: C35H44N2O4SSi
• Molecular Weight: 616.90 g/mol
• Exact Mass: 616.28
• IUPAC Name: ethyl 4-[2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-1,3-thiazol-4-yl]-3-(6-methoxy-3-pyridinyl)butanoate
• SMILES: CCOC(=O)CC(Cc1csc(CCCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)n1)c1ccc(OC)nc1
• InChI: InChI=1S/C35H44N2O4SSi/c1-6-40-34(38)24-28(27-20-21-32(39-5)36-25-27)23-29-26-42-33(37-29)19-13-14-22-41-43(35(2,3)4,30-15-9-7-10-16-30)31-17-11-8-12-18-31/h7-12,15-18,20-21,25-26,28H,6,13-14,19,22-24H2,1-5H3
• InChIKey: WNZIYMUROGXGRU-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 70.54 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.90
LogP ≤ 5	6.73
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'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-1,3-thiazol-4-yl]-3-(6-methoxy-3-pyridinyl)butanoate?

The IUPAC name of ethyl 4-[2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-1,3-thiazol-4-yl]-3-(6-methoxy-3-pyridinyl)butanoate (CID 21059941) is ethyl 4-[2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-1,3-thiazol-4-yl]-3-(6-methoxy-3-pyridinyl)butanoate.

What is the SMILES notation for ethyl 4-[2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-1,3-thiazol-4-yl]-3-(6-methoxy-3-pyridinyl)butanoate?

The canonical SMILES for ethyl 4-[2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-1,3-thiazol-4-yl]-3-(6-methoxy-3-pyridinyl)butanoate is CCOC(=O)CC(Cc1csc(CCCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)n1)c1ccc(OC)nc1.

What is the InChIKey of ethyl 4-[2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-1,3-thiazol-4-yl]-3-(6-methoxy-3-pyridinyl)butanoate?

The InChIKey is WNZIYMUROGXGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N2O4SSi/c1-6-40-34(38)24-28(27-20-21-32(39-5)36-25-27)23-29-26-42-33(37-29)19-13-14-22-41-43(35(2,3)4,30-15-9-7-10-16-30)31-17-11-8-12-18-31/h7-12,15-18,20-21,25-26,28H,6,13-14,19,22-24H2,1-5H3.

What are the key properties of ethyl 4-[2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-1,3-thiazol-4-yl]-3-(6-methoxy-3-pyridinyl)butanoate?

ethyl 4-[2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-1,3-thiazol-4-yl]-3-(6-methoxy-3-pyridinyl)butanoate has a molecular weight of 616.90 g/mol, XLogP of 6.73, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-1,3-thiazol-4-yl]-3-(6-methoxy-3-pyridinyl)butanoate is sourced from PubChem (CID 21059941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).