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

C30H26F2N4O4S — CID 164523110

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

methyl 4-cyano-2-[3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylate (PubChem CID 164523110) has the molecular formula C30H26F2N4O4S and a molecular weight of 576.63 g/mol. Its IUPAC name is methyl 4-cyano-2-[3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-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-cyano-2-[3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylate
• PubChem CID: 164523110
• Molecular Formula: C30H26F2N4O4S
• Molecular Weight: 576.63 g/mol
• Exact Mass: 576.16
• IUPAC Name: methyl 4-cyano-2-[3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylate
• SMILES: COC(=O)c1cc(C#N)c2nc(N3C4CCC3CC(OCc3c(-c5c(F)cccc5F)noc3C3CC3)C4)sc2c1
• InChI: InChI=1S/C30H26F2N4O4S/c1-38-29(37)16-9-17(13-33)26-24(10-16)41-30(34-26)36-18-7-8-19(36)12-20(11-18)39-14-21-27(35-40-28(21)15-5-6-15)25-22(31)3-2-4-23(25)32/h2-4,9-10,15,18-20H,5-8,11-12,14H2,1H3
• InChIKey: BLGMIOBRIFEVIA-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 101.48 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.63
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-2-[3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-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-cyano-2-[3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylate (CID 164523110) is methyl 4-cyano-2-[3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-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-cyano-2-[3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-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-cyano-2-[3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylate is COC(=O)c1cc(C#N)c2nc(N3C4CCC3CC(OCc3c(-c5c(F)cccc5F)noc3C3CC3)C4)sc2c1.

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

The InChIKey is BLGMIOBRIFEVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F2N4O4S/c1-38-29(37)16-9-17(13-33)26-24(10-16)41-30(34-26)36-18-7-8-19(36)12-20(11-18)39-14-21-27(35-40-28(21)15-5-6-15)25-22(31)3-2-4-23(25)32/h2-4,9-10,15,18-20H,5-8,11-12,14H2,1H3.

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

methyl 4-cyano-2-[3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylate has a molecular weight of 576.63 g/mol, XLogP of 6.48, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-cyano-2-[3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 164523110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).