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

C30H28F3N3O5S — CID 67983726

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

methyl 6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,2-benzothiazole-3-carboxylate (PubChem CID 67983726) has the molecular formula C30H28F3N3O5S and a molecular weight of 599.63 g/mol. Its IUPAC name is methyl 6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,2-benzothiazole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,2-benzothiazole-3-carboxylate
• PubChem CID: 67983726
• Molecular Formula: C30H28F3N3O5S
• Molecular Weight: 599.63 g/mol
• Exact Mass: 599.17
• IUPAC Name: methyl 6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,2-benzothiazole-3-carboxylate
• SMILES: COC(=O)c1nsc2cc(N3C4CCC3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)ccc12
• InChI: InChI=1S/C30H28F3N3O5S/c1-38-29(37)27-22-11-10-19(14-25(22)42-35-27)36-17-8-9-18(36)13-20(12-17)39-15-23-26(34-41-28(23)16-6-7-16)21-4-2-3-5-24(21)40-30(31,32)33/h2-5,10-11,14,16-18,20H,6-9,12-13,15H2,1H3
• InChIKey: GDCPZAJATUEWQQ-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 86.92 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.63
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl 6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,2-benzothiazole-3-carboxylate (CID 67983726) is methyl 6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,2-benzothiazole-3-carboxylate.

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

The canonical SMILES for methyl 6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,2-benzothiazole-3-carboxylate is COC(=O)c1nsc2cc(N3C4CCC3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)ccc12.

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

The InChIKey is GDCPZAJATUEWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N3O5S/c1-38-29(37)27-22-11-10-19(14-25(22)42-35-27)36-17-8-9-18(36)13-20(12-17)39-15-23-26(34-41-28(23)16-6-7-16)21-4-2-3-5-24(21)40-30(31,32)33/h2-5,10-11,14,16-18,20H,6-9,12-13,15H2,1H3.

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

methyl 6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,2-benzothiazole-3-carboxylate has a molecular weight of 599.63 g/mol, XLogP of 7.23, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,2-benzothiazole-3-carboxylate is sourced from PubChem (CID 67983726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).