4-[3-[2-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]-1,3-thiazol-4-yl]propoxy]butan-2-ol

C28H43N3O4SSi — CID 174209896

About 4-[3-[2-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]-1,3-thiazol-4-yl]propoxy]butan-2-ol

4-[3-[2-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]-1,3-thiazol-4-yl]propoxy]butan-2-ol (PubChem CID 174209896) has the molecular formula C28H43N3O4SSi and a molecular weight of 545.82 g/mol. Its IUPAC name is 4-[3-[2-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]-1,3-thiazol-4-yl]propoxy]butan-2-ol.

Molecular Properties

• Compound Name: 4-[3-[2-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]-1,3-thiazol-4-yl]propoxy]butan-2-ol
• PubChem CID: 174209896
• Molecular Formula: C28H43N3O4SSi
• Molecular Weight: 545.82 g/mol
• Exact Mass: 545.27
• IUPAC Name: 4-[3-[2-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]-1,3-thiazol-4-yl]propoxy]butan-2-ol
• SMILES: CC(O)CCOCCCc1csc(-c2nn(C3CCCCO3)c3ccc(O[Si](C)(C)C(C)(C)C)cc23)n1
• InChI: InChI=1S/C28H43N3O4SSi/c1-20(32)14-17-33-15-9-10-21-19-36-27(29-21)26-23-18-22(35-37(5,6)28(2,3)4)12-13-24(23)31(30-26)25-11-7-8-16-34-25/h12-13,18-20,25,32H,7-11,14-17H2,1-6H3
• InChIKey: ATDGPFBWHPSRIF-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 78.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.82
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 4-[3-[2-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]-1,3-thiazol-4-yl]propoxy]butan-2-ol?

The IUPAC name of 4-[3-[2-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]-1,3-thiazol-4-yl]propoxy]butan-2-ol (CID 174209896) is 4-[3-[2-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]-1,3-thiazol-4-yl]propoxy]butan-2-ol.

What is the SMILES notation for 4-[3-[2-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]-1,3-thiazol-4-yl]propoxy]butan-2-ol?

The canonical SMILES for 4-[3-[2-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]-1,3-thiazol-4-yl]propoxy]butan-2-ol is CC(O)CCOCCCc1csc(-c2nn(C3CCCCO3)c3ccc(O[Si](C)(C)C(C)(C)C)cc23)n1.

What is the InChIKey of 4-[3-[2-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]-1,3-thiazol-4-yl]propoxy]butan-2-ol?

The InChIKey is ATDGPFBWHPSRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N3O4SSi/c1-20(32)14-17-33-15-9-10-21-19-36-27(29-21)26-23-18-22(35-37(5,6)28(2,3)4)12-13-24(23)31(30-26)25-11-7-8-16-34-25/h12-13,18-20,25,32H,7-11,14-17H2,1-6H3.

What are the key properties of 4-[3-[2-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]-1,3-thiazol-4-yl]propoxy]butan-2-ol?

4-[3-[2-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]-1,3-thiazol-4-yl]propoxy]butan-2-ol has a molecular weight of 545.82 g/mol, XLogP of 6.96, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]-1,3-thiazol-4-yl]propoxy]butan-2-ol is sourced from PubChem (CID 174209896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).