methyl 2-[3-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-(2-trimethylsilylethynyl)-1,3-benzothiazole-6-carboxylate

C34H36FN3O4SSi — CID 164523135

About methyl 2-[3-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-(2-trimethylsilylethynyl)-1,3-benzothiazole-6-carboxylate

methyl 2-[3-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-(2-trimethylsilylethynyl)-1,3-benzothiazole-6-carboxylate (PubChem CID 164523135) has the molecular formula C34H36FN3O4SSi and a molecular weight of 629.83 g/mol. Its IUPAC name is methyl 2-[3-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-(2-trimethylsilylethynyl)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[3-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-(2-trimethylsilylethynyl)-1,3-benzothiazole-6-carboxylate
• PubChem CID: 164523135
• Molecular Formula: C34H36FN3O4SSi
• Molecular Weight: 629.83 g/mol
• Exact Mass: 629.22
• IUPAC Name: methyl 2-[3-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-(2-trimethylsilylethynyl)-1,3-benzothiazole-6-carboxylate
• SMILES: COC(=O)c1cc(C#C[Si](C)(C)C)c2nc(N3C4CCC3CC(OCc3c(-c5ccccc5F)noc3C3CC3)C4)sc2c1
• InChI: InChI=1S/C34H36FN3O4SSi/c1-40-33(39)22-15-21(13-14-44(2,3)4)30-29(16-22)43-34(36-30)38-23-11-12-24(38)18-25(17-23)41-19-27-31(26-7-5-6-8-28(26)35)37-42-32(27)20-9-10-20/h5-8,15-16,20,23-25H,9-12,17-19H2,1-4H3
• InChIKey: MVOMLZGYLCVJEE-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 77.69 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.83
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-(2-trimethylsilylethynyl)-1,3-benzothiazole-6-carboxylate?

The IUPAC name of methyl 2-[3-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-(2-trimethylsilylethynyl)-1,3-benzothiazole-6-carboxylate (CID 164523135) is methyl 2-[3-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-(2-trimethylsilylethynyl)-1,3-benzothiazole-6-carboxylate.

What is the SMILES notation for methyl 2-[3-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-(2-trimethylsilylethynyl)-1,3-benzothiazole-6-carboxylate?

The canonical SMILES for methyl 2-[3-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-(2-trimethylsilylethynyl)-1,3-benzothiazole-6-carboxylate is COC(=O)c1cc(C#C[Si](C)(C)C)c2nc(N3C4CCC3CC(OCc3c(-c5ccccc5F)noc3C3CC3)C4)sc2c1.

What is the InChIKey of methyl 2-[3-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-(2-trimethylsilylethynyl)-1,3-benzothiazole-6-carboxylate?

The InChIKey is MVOMLZGYLCVJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FN3O4SSi/c1-40-33(39)22-15-21(13-14-44(2,3)4)30-29(16-22)43-34(36-30)38-23-11-12-24(38)18-25(17-23)41-19-27-31(26-7-5-6-8-28(26)35)37-42-32(27)20-9-10-20/h5-8,15-16,20,23-25H,9-12,17-19H2,1-4H3.

What are the key properties of methyl 2-[3-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-(2-trimethylsilylethynyl)-1,3-benzothiazole-6-carboxylate?

methyl 2-[3-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-(2-trimethylsilylethynyl)-1,3-benzothiazole-6-carboxylate has a molecular weight of 629.83 g/mol, XLogP of 7.70, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-(2-trimethylsilylethynyl)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 164523135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).