1-azabicyclo[2.2.2]octan-3-yl N-[2-[4-(1,3-benzothiazol-6-yl)phenyl]propan-2-yl]carbamate

C24H27N3O2S — CID 66558070

About 1-azabicyclo[2.2.2]octan-3-yl N-[2-[4-(1,3-benzothiazol-6-yl)phenyl]propan-2-yl]carbamate

1-azabicyclo[2.2.2]octan-3-yl N-[2-[4-(1,3-benzothiazol-6-yl)phenyl]propan-2-yl]carbamate (PubChem CID 66558070) has the molecular formula C24H27N3O2S and a molecular weight of 421.57 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl N-[2-[4-(1,3-benzothiazol-6-yl)phenyl]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: 1-azabicyclo[2.2.2]octan-3-yl N-[2-[4-(1,3-benzothiazol-6-yl)phenyl]propan-2-yl]carbamate
• PubChem CID: 66558070
• Molecular Formula: C24H27N3O2S
• Molecular Weight: 421.57 g/mol
• Exact Mass: 421.18
• IUPAC Name: 1-azabicyclo[2.2.2]octan-3-yl N-[2-[4-(1,3-benzothiazol-6-yl)phenyl]propan-2-yl]carbamate
• SMILES: CC(C)(NC(=O)OC1CN2CCC1CC2)c1ccc(-c2ccc3ncsc3c2)cc1
• InChI: InChI=1S/C24H27N3O2S/c1-24(2,26-23(28)29-21-14-27-11-9-17(21)10-12-27)19-6-3-16(4-7-19)18-5-8-20-22(13-18)30-15-25-20/h3-8,13,15,17,21H,9-12,14H2,1-2H3,(H,26,28)
• InChIKey: KOVYXVXXJYWVKQ-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.57
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl N-[2-[4-(1,3-benzothiazol-6-yl)phenyl]propan-2-yl]carbamate?

The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl N-[2-[4-(1,3-benzothiazol-6-yl)phenyl]propan-2-yl]carbamate (CID 66558070) is 1-azabicyclo[2.2.2]octan-3-yl N-[2-[4-(1,3-benzothiazol-6-yl)phenyl]propan-2-yl]carbamate.

What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl N-[2-[4-(1,3-benzothiazol-6-yl)phenyl]propan-2-yl]carbamate?

The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl N-[2-[4-(1,3-benzothiazol-6-yl)phenyl]propan-2-yl]carbamate is CC(C)(NC(=O)OC1CN2CCC1CC2)c1ccc(-c2ccc3ncsc3c2)cc1.

What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl N-[2-[4-(1,3-benzothiazol-6-yl)phenyl]propan-2-yl]carbamate?

The InChIKey is KOVYXVXXJYWVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2S/c1-24(2,26-23(28)29-21-14-27-11-9-17(21)10-12-27)19-6-3-16(4-7-19)18-5-8-20-22(13-18)30-15-25-20/h3-8,13,15,17,21H,9-12,14H2,1-2H3,(H,26,28).

What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl N-[2-[4-(1,3-benzothiazol-6-yl)phenyl]propan-2-yl]carbamate?

1-azabicyclo[2.2.2]octan-3-yl N-[2-[4-(1,3-benzothiazol-6-yl)phenyl]propan-2-yl]carbamate has a molecular weight of 421.57 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-azabicyclo[2.2.2]octan-3-yl N-[2-[4-(1,3-benzothiazol-6-yl)phenyl]propan-2-yl]carbamate is sourced from PubChem (CID 66558070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).