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

C33H41N3O5SSi — CID 164523115

About methyl 2-[3-[[5-cyclopropyl-3-(oxan-4-yl)-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-(oxan-4-yl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-(2-trimethylsilylethynyl)-1,3-benzothiazole-6-carboxylate (PubChem CID 164523115) has the molecular formula C33H41N3O5SSi and a molecular weight of 619.86 g/mol. Its IUPAC name is methyl 2-[3-[[5-cyclopropyl-3-(oxan-4-yl)-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-(oxan-4-yl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-(2-trimethylsilylethynyl)-1,3-benzothiazole-6-carboxylate
• PubChem CID: 164523115
• Molecular Formula: C33H41N3O5SSi
• Molecular Weight: 619.86 g/mol
• Exact Mass: 619.25
• IUPAC Name: methyl 2-[3-[[5-cyclopropyl-3-(oxan-4-yl)-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(C5CCOCC5)noc3C3CC3)C4)sc2c1
• InChI: InChI=1S/C33H41N3O5SSi/c1-38-32(37)23-15-22(11-14-43(2,3)4)30-28(16-23)42-33(34-30)36-24-7-8-25(36)18-26(17-24)40-19-27-29(20-9-12-39-13-10-20)35-41-31(27)21-5-6-21/h15-16,20-21,24-26H,5-10,12-13,17-19H2,1-4H3
• InChIKey: VDQLVHOIUDLSAG-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 86.92 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.86
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-(oxan-4-yl)-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-(oxan-4-yl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-(2-trimethylsilylethynyl)-1,3-benzothiazole-6-carboxylate (CID 164523115) is methyl 2-[3-[[5-cyclopropyl-3-(oxan-4-yl)-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-(oxan-4-yl)-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-(oxan-4-yl)-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(C5CCOCC5)noc3C3CC3)C4)sc2c1.

What is the InChIKey of methyl 2-[3-[[5-cyclopropyl-3-(oxan-4-yl)-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 VDQLVHOIUDLSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O5SSi/c1-38-32(37)23-15-22(11-14-43(2,3)4)30-28(16-23)42-33(34-30)36-24-7-8-25(36)18-26(17-24)40-19-27-29(20-9-12-39-13-10-20)35-41-31(27)21-5-6-21/h15-16,20-21,24-26H,5-10,12-13,17-19H2,1-4H3.

What are the key properties of methyl 2-[3-[[5-cyclopropyl-3-(oxan-4-yl)-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-(oxan-4-yl)-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 619.86 g/mol, XLogP of 6.79, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[[5-cyclopropyl-3-(oxan-4-yl)-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 164523115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).