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

C29H27BrFN3O4S — CID 164523114

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

methyl 4-bromo-2-[3-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylate (PubChem CID 164523114) has the molecular formula C29H27BrFN3O4S and a molecular weight of 612.52 g/mol. Its IUPAC name is methyl 4-bromo-2-[3-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 4-bromo-2-[3-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylate
• PubChem CID: 164523114
• Molecular Formula: C29H27BrFN3O4S
• Molecular Weight: 612.52 g/mol
• Exact Mass: 611.09
• IUPAC Name: methyl 4-bromo-2-[3-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylate
• SMILES: COC(=O)c1cc(Br)c2nc(N3C4CCC3CC(OCc3c(-c5ccccc5F)noc3C3CC3)C4)sc2c1
• InChI: InChI=1S/C29H27BrFN3O4S/c1-36-28(35)16-10-22(30)26-24(11-16)39-29(32-26)34-17-8-9-18(34)13-19(12-17)37-14-21-25(20-4-2-3-5-23(20)31)33-38-27(21)15-6-7-15/h2-5,10-11,15,17-19H,6-9,12-14H2,1H3
• InChIKey: BNFNZRUNNISJTQ-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 77.69 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.52
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 4-bromo-2-[3-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylate (CID 164523114) is methyl 4-bromo-2-[3-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylate.

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

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

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

The InChIKey is BNFNZRUNNISJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BrFN3O4S/c1-36-28(35)16-10-22(30)26-24(11-16)39-29(32-26)34-17-8-9-18(34)13-19(12-17)37-14-21-25(20-4-2-3-5-23(20)31)33-38-27(21)15-6-7-15/h2-5,10-11,15,17-19H,6-9,12-14H2,1H3.

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

methyl 4-bromo-2-[3-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylate has a molecular weight of 612.52 g/mol, XLogP of 7.23, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-bromo-2-[3-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 164523114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).