1-[2-(2-azabicyclo[2.2.2]octan-2-yl)quinolin-6-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea

C25H25N5OS — CID 10195014

About 1-[2-(2-azabicyclo[2.2.2]octan-2-yl)quinolin-6-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea

1-[2-(2-azabicyclo[2.2.2]octan-2-yl)quinolin-6-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea (PubChem CID 10195014) has the molecular formula C25H25N5OS and a molecular weight of 443.58 g/mol. Its IUPAC name is 1-[2-(2-azabicyclo[2.2.2]octan-2-yl)quinolin-6-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea.

Molecular Properties

• Compound Name: 1-[2-(2-azabicyclo[2.2.2]octan-2-yl)quinolin-6-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea
• PubChem CID: 10195014
• Molecular Formula: C25H25N5OS
• Molecular Weight: 443.58 g/mol
• Exact Mass: 443.18
• IUPAC Name: 1-[2-(2-azabicyclo[2.2.2]octan-2-yl)quinolin-6-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea
• SMILES: Cc1nc2ccc(NC(=O)Nc3ccc4nc(N5CC6CCC5CC6)ccc4c3)cc2s1
• InChI: InChI=1S/C25H25N5OS/c1-15-26-22-10-6-19(13-23(22)32-15)28-25(31)27-18-5-9-21-17(12-18)4-11-24(29-21)30-14-16-2-7-20(30)8-3-16/h4-6,9-13,16,20H,2-3,7-8,14H2,1H3,(H2,27,28,31)
• InChIKey: PHBZSOIZVSRQDN-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 70.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.58
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-azabicyclo[2.2.2]octan-2-yl)quinolin-6-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea?

The IUPAC name of 1-[2-(2-azabicyclo[2.2.2]octan-2-yl)quinolin-6-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea (CID 10195014) is 1-[2-(2-azabicyclo[2.2.2]octan-2-yl)quinolin-6-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea.

What is the SMILES notation for 1-[2-(2-azabicyclo[2.2.2]octan-2-yl)quinolin-6-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea?

The canonical SMILES for 1-[2-(2-azabicyclo[2.2.2]octan-2-yl)quinolin-6-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea is Cc1nc2ccc(NC(=O)Nc3ccc4nc(N5CC6CCC5CC6)ccc4c3)cc2s1.

What is the InChIKey of 1-[2-(2-azabicyclo[2.2.2]octan-2-yl)quinolin-6-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea?

The InChIKey is PHBZSOIZVSRQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5OS/c1-15-26-22-10-6-19(13-23(22)32-15)28-25(31)27-18-5-9-21-17(12-18)4-11-24(29-21)30-14-16-2-7-20(30)8-3-16/h4-6,9-13,16,20H,2-3,7-8,14H2,1H3,(H2,27,28,31).

What are the key properties of 1-[2-(2-azabicyclo[2.2.2]octan-2-yl)quinolin-6-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea?

1-[2-(2-azabicyclo[2.2.2]octan-2-yl)quinolin-6-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea has a molecular weight of 443.58 g/mol, XLogP of 6.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2-azabicyclo[2.2.2]octan-2-yl)quinolin-6-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea is sourced from PubChem (CID 10195014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).