1-[3-[2-[4-[(4-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]ethylamino]-8-azabicyclo[3.2.1]octan-8-yl]ethanone

C24H26ClN3O2S — CID 76588726

About 1-[3-[2-[4-[(4-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]ethylamino]-8-azabicyclo[3.2.1]octan-8-yl]ethanone

1-[3-[2-[4-[(4-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]ethylamino]-8-azabicyclo[3.2.1]octan-8-yl]ethanone (PubChem CID 76588726) has the molecular formula C24H26ClN3O2S and a molecular weight of 456.01 g/mol. Its IUPAC name is 1-[3-[2-[4-[(4-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]ethylamino]-8-azabicyclo[3.2.1]octan-8-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[2-[4-[(4-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]ethylamino]-8-azabicyclo[3.2.1]octan-8-yl]ethanone
• PubChem CID: 76588726
• Molecular Formula: C24H26ClN3O2S
• Molecular Weight: 456.01 g/mol
• Exact Mass: 455.14
• IUPAC Name: 1-[3-[2-[4-[(4-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]ethylamino]-8-azabicyclo[3.2.1]octan-8-yl]ethanone
• SMILES: CC(=O)N1C2CCC1CC(NCCc1ccc(Oc3nc4c(Cl)cccc4s3)cc1)C2
• InChI: InChI=1S/C24H26ClN3O2S/c1-15(29)28-18-7-8-19(28)14-17(13-18)26-12-11-16-5-9-20(10-6-16)30-24-27-23-21(25)3-2-4-22(23)31-24/h2-6,9-10,17-19,26H,7-8,11-14H2,1H3
• InChIKey: QGRJBXPQYHALCE-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.01
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[4-[(4-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]ethylamino]-8-azabicyclo[3.2.1]octan-8-yl]ethanone?

The IUPAC name of 1-[3-[2-[4-[(4-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]ethylamino]-8-azabicyclo[3.2.1]octan-8-yl]ethanone (CID 76588726) is 1-[3-[2-[4-[(4-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]ethylamino]-8-azabicyclo[3.2.1]octan-8-yl]ethanone.

What is the SMILES notation for 1-[3-[2-[4-[(4-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]ethylamino]-8-azabicyclo[3.2.1]octan-8-yl]ethanone?

The canonical SMILES for 1-[3-[2-[4-[(4-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]ethylamino]-8-azabicyclo[3.2.1]octan-8-yl]ethanone is CC(=O)N1C2CCC1CC(NCCc1ccc(Oc3nc4c(Cl)cccc4s3)cc1)C2.

What is the InChIKey of 1-[3-[2-[4-[(4-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]ethylamino]-8-azabicyclo[3.2.1]octan-8-yl]ethanone?

The InChIKey is QGRJBXPQYHALCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O2S/c1-15(29)28-18-7-8-19(28)14-17(13-18)26-12-11-16-5-9-20(10-6-16)30-24-27-23-21(25)3-2-4-22(23)31-24/h2-6,9-10,17-19,26H,7-8,11-14H2,1H3.

What are the key properties of 1-[3-[2-[4-[(4-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]ethylamino]-8-azabicyclo[3.2.1]octan-8-yl]ethanone?

1-[3-[2-[4-[(4-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]ethylamino]-8-azabicyclo[3.2.1]octan-8-yl]ethanone has a molecular weight of 456.01 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-[4-[(4-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]ethylamino]-8-azabicyclo[3.2.1]octan-8-yl]ethanone is sourced from PubChem (CID 76588726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).