2-[3-[[5-cyclopropyl-3-(oxan-4-yl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-ethynyl-1,3-benzothiazole-6-carboxylic acid

C29H31N3O5S — CID 164523096

About 2-[3-[[5-cyclopropyl-3-(oxan-4-yl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-ethynyl-1,3-benzothiazole-6-carboxylic acid

2-[3-[[5-cyclopropyl-3-(oxan-4-yl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-ethynyl-1,3-benzothiazole-6-carboxylic acid (PubChem CID 164523096) has the molecular formula C29H31N3O5S and a molecular weight of 533.65 g/mol. Its IUPAC name is 2-[3-[[5-cyclopropyl-3-(oxan-4-yl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-ethynyl-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-[[5-cyclopropyl-3-(oxan-4-yl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-ethynyl-1,3-benzothiazole-6-carboxylic acid
• PubChem CID: 164523096
• Molecular Formula: C29H31N3O5S
• Molecular Weight: 533.65 g/mol
• Exact Mass: 533.20
• IUPAC Name: 2-[3-[[5-cyclopropyl-3-(oxan-4-yl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-ethynyl-1,3-benzothiazole-6-carboxylic acid
• SMILES: C#Cc1cc(C(=O)O)cc2sc(N3C4CCC3CC(OCc3c(C5CCOCC5)noc3C3CC3)C4)nc12
• InChI: InChI=1S/C29H31N3O5S/c1-2-16-11-19(28(33)34)12-24-26(16)30-29(38-24)32-20-5-6-21(32)14-22(13-20)36-15-23-25(17-7-9-35-10-8-17)31-37-27(23)18-3-4-18/h1,11-12,17-18,20-22H,3-10,13-15H2,(H,33,34)
• InChIKey: RNSLJKWBKJUNLF-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 97.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.65
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-cyclopropyl-3-(oxan-4-yl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-ethynyl-1,3-benzothiazole-6-carboxylic acid?

The IUPAC name of 2-[3-[[5-cyclopropyl-3-(oxan-4-yl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-ethynyl-1,3-benzothiazole-6-carboxylic acid (CID 164523096) is 2-[3-[[5-cyclopropyl-3-(oxan-4-yl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-ethynyl-1,3-benzothiazole-6-carboxylic acid.

What is the SMILES notation for 2-[3-[[5-cyclopropyl-3-(oxan-4-yl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-ethynyl-1,3-benzothiazole-6-carboxylic acid?

The canonical SMILES for 2-[3-[[5-cyclopropyl-3-(oxan-4-yl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-ethynyl-1,3-benzothiazole-6-carboxylic acid is C#Cc1cc(C(=O)O)cc2sc(N3C4CCC3CC(OCc3c(C5CCOCC5)noc3C3CC3)C4)nc12.

What is the InChIKey of 2-[3-[[5-cyclopropyl-3-(oxan-4-yl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-ethynyl-1,3-benzothiazole-6-carboxylic acid?

The InChIKey is RNSLJKWBKJUNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O5S/c1-2-16-11-19(28(33)34)12-24-26(16)30-29(38-24)32-20-5-6-21(32)14-22(13-20)36-15-23-25(17-7-9-35-10-8-17)31-37-27(23)18-3-4-18/h1,11-12,17-18,20-22H,3-10,13-15H2,(H,33,34).

What are the key properties of 2-[3-[[5-cyclopropyl-3-(oxan-4-yl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-ethynyl-1,3-benzothiazole-6-carboxylic acid?

2-[3-[[5-cyclopropyl-3-(oxan-4-yl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-ethynyl-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 533.65 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[5-cyclopropyl-3-(oxan-4-yl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-ethynyl-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 164523096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).