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

C29H32N4O5S — CID 175738050

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

methyl 4-cyano-2-[(1S,5R)-3-[[5-cyclopropyl-3-(oxan-4-yl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylate (PubChem CID 175738050) has the molecular formula C29H32N4O5S and a molecular weight of 548.67 g/mol. Its IUPAC name is methyl 4-cyano-2-[(1S,5R)-3-[[5-cyclopropyl-3-(oxan-4-yl)-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-[(1S,5R)-3-[[5-cyclopropyl-3-(oxan-4-yl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylate
• PubChem CID: 175738050
• Molecular Formula: C29H32N4O5S
• Molecular Weight: 548.67 g/mol
• Exact Mass: 548.21
• IUPAC Name: methyl 4-cyano-2-[(1S,5R)-3-[[5-cyclopropyl-3-(oxan-4-yl)-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(N3[C@@H]4CC[C@H]3CC(OCc3c(C5CCOCC5)noc3C3CC3)C4)sc2c1
• InChI: InChI=1S/C29H32N4O5S/c1-35-28(34)18-10-19(14-30)26-24(11-18)39-29(31-26)33-20-4-5-21(33)13-22(12-20)37-15-23-25(16-6-8-36-9-7-16)32-38-27(23)17-2-3-17/h10-11,16-17,20-22H,2-9,12-13,15H2,1H3/t20-,21+,22?
• InChIKey: AWILGJBGQOOPLK-CBQGHPETSA-N
• XLogP: 5.43
• TPSA: 110.71 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.67
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-2-[(1S,5R)-3-[[5-cyclopropyl-3-(oxan-4-yl)-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-[(1S,5R)-3-[[5-cyclopropyl-3-(oxan-4-yl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylate (CID 175738050) is methyl 4-cyano-2-[(1S,5R)-3-[[5-cyclopropyl-3-(oxan-4-yl)-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-[(1S,5R)-3-[[5-cyclopropyl-3-(oxan-4-yl)-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-[(1S,5R)-3-[[5-cyclopropyl-3-(oxan-4-yl)-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(N3[C@@H]4CC[C@H]3CC(OCc3c(C5CCOCC5)noc3C3CC3)C4)sc2c1.

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

The InChIKey is AWILGJBGQOOPLK-CBQGHPETSA-N. The full InChI is InChI=1S/C29H32N4O5S/c1-35-28(34)18-10-19(14-30)26-24(11-18)39-29(31-26)33-20-4-5-21(33)13-22(12-20)37-15-23-25(16-6-8-36-9-7-16)32-38-27(23)17-2-3-17/h10-11,16-17,20-22H,2-9,12-13,15H2,1H3/t20-,21+,22?.

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

methyl 4-cyano-2-[(1S,5R)-3-[[5-cyclopropyl-3-(oxan-4-yl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylate has a molecular weight of 548.67 g/mol, XLogP of 5.43, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-cyano-2-[(1S,5R)-3-[[5-cyclopropyl-3-(oxan-4-yl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 175738050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).