[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-(1,3-benzothiazol-2-yl)benzoate

C26H28N2O3S — CID 2364049

About [2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-(1,3-benzothiazol-2-yl)benzoate

[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-(1,3-benzothiazol-2-yl)benzoate (PubChem CID 2364049) has the molecular formula C26H28N2O3S and a molecular weight of 448.59 g/mol. Its IUPAC name is [2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-(1,3-benzothiazol-2-yl)benzoate.

Molecular Properties

• Compound Name: [2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-(1,3-benzothiazol-2-yl)benzoate
• PubChem CID: 2364049
• Molecular Formula: C26H28N2O3S
• Molecular Weight: 448.59 g/mol
• Exact Mass: 448.18
• IUPAC Name: [2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-(1,3-benzothiazol-2-yl)benzoate
• SMILES: CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)COC(=O)c2ccccc2-c2nc3ccccc3s2)C1
• InChI: InChI=1S/C26H28N2O3S/c1-25(2)12-17-13-26(3,15-25)16-28(17)22(29)14-31-24(30)19-9-5-4-8-18(19)23-27-20-10-6-7-11-21(20)32-23/h4-11,17H,12-16H2,1-3H3/t17-,26-/m1/s1
• InChIKey: FDJPQBPEKASROG-WGDIFIGCSA-N
• XLogP: 5.55
• TPSA: 59.50 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.59
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-(1,3-benzothiazol-2-yl)benzoate?

The IUPAC name of [2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-(1,3-benzothiazol-2-yl)benzoate (CID 2364049) is [2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-(1,3-benzothiazol-2-yl)benzoate.

What is the SMILES notation for [2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-(1,3-benzothiazol-2-yl)benzoate?

The canonical SMILES for [2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-(1,3-benzothiazol-2-yl)benzoate is CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)COC(=O)c2ccccc2-c2nc3ccccc3s2)C1.

What is the InChIKey of [2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-(1,3-benzothiazol-2-yl)benzoate?

The InChIKey is FDJPQBPEKASROG-WGDIFIGCSA-N. The full InChI is InChI=1S/C26H28N2O3S/c1-25(2)12-17-13-26(3,15-25)16-28(17)22(29)14-31-24(30)19-9-5-4-8-18(19)23-27-20-10-6-7-11-21(20)32-23/h4-11,17H,12-16H2,1-3H3/t17-,26-/m1/s1.

What are the key properties of [2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-(1,3-benzothiazol-2-yl)benzoate?

[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-(1,3-benzothiazol-2-yl)benzoate has a molecular weight of 448.59 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-(1,3-benzothiazol-2-yl)benzoate is sourced from PubChem (CID 2364049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).