2-[3-[[5-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]-1,3-thiazol-2-yl]methoxy]propoxy]ethyl methanesulfonate

C28H43N3O7S2Si — CID 165127029

About 2-[3-[[5-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]-1,3-thiazol-2-yl]methoxy]propoxy]ethyl methanesulfonate

2-[3-[[5-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]-1,3-thiazol-2-yl]methoxy]propoxy]ethyl methanesulfonate (PubChem CID 165127029) has the molecular formula C28H43N3O7S2Si and a molecular weight of 625.89 g/mol. Its IUPAC name is 2-[3-[[5-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]-1,3-thiazol-2-yl]methoxy]propoxy]ethyl methanesulfonate.

Molecular Properties

• Compound Name: 2-[3-[[5-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]-1,3-thiazol-2-yl]methoxy]propoxy]ethyl methanesulfonate
• PubChem CID: 165127029
• Molecular Formula: C28H43N3O7S2Si
• Molecular Weight: 625.89 g/mol
• Exact Mass: 625.23
• IUPAC Name: 2-[3-[[5-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]-1,3-thiazol-2-yl]methoxy]propoxy]ethyl methanesulfonate
• SMILES: CC(C)(C)[Si](C)(C)Oc1ccc2c(c1)c(-c1cnc(COCCCOCCOS(C)(=O)=O)s1)nn2C1CCCCO1
• InChI: InChI=1S/C28H43N3O7S2Si/c1-28(2,3)41(5,6)38-21-11-12-23-22(18-21)27(30-31(23)26-10-7-8-15-36-26)24-19-29-25(39-24)20-35-14-9-13-34-16-17-37-40(4,32)33/h11-12,18-19,26H,7-10,13-17,20H2,1-6H3
• InChIKey: MZVITTGRZHXGBR-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 111.00 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	625.89
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]-1,3-thiazol-2-yl]methoxy]propoxy]ethyl methanesulfonate?

The IUPAC name of 2-[3-[[5-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]-1,3-thiazol-2-yl]methoxy]propoxy]ethyl methanesulfonate (CID 165127029) is 2-[3-[[5-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]-1,3-thiazol-2-yl]methoxy]propoxy]ethyl methanesulfonate.

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

The canonical SMILES for 2-[3-[[5-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]-1,3-thiazol-2-yl]methoxy]propoxy]ethyl methanesulfonate is CC(C)(C)[Si](C)(C)Oc1ccc2c(c1)c(-c1cnc(COCCCOCCOS(C)(=O)=O)s1)nn2C1CCCCO1.

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

The InChIKey is MZVITTGRZHXGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N3O7S2Si/c1-28(2,3)41(5,6)38-21-11-12-23-22(18-21)27(30-31(23)26-10-7-8-15-36-26)24-19-29-25(39-24)20-35-14-9-13-34-16-17-37-40(4,32)33/h11-12,18-19,26H,7-10,13-17,20H2,1-6H3.

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

2-[3-[[5-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]-1,3-thiazol-2-yl]methoxy]propoxy]ethyl methanesulfonate has a molecular weight of 625.89 g/mol, XLogP of 6.14, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[5-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]-1,3-thiazol-2-yl]methoxy]propoxy]ethyl methanesulfonate is sourced from PubChem (CID 165127029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).