4-ethoxy-1-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridin-6-yl]butan-1-one

C21H20F3N5O3S — CID 58397452

About 4-ethoxy-1-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridin-6-yl]butan-1-one

4-ethoxy-1-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridin-6-yl]butan-1-one (PubChem CID 58397452) has the molecular formula C21H20F3N5O3S and a molecular weight of 479.48 g/mol. Its IUPAC name is 4-ethoxy-1-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridin-6-yl]butan-1-one.

Molecular Properties

• Compound Name: 4-ethoxy-1-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridin-6-yl]butan-1-one
• PubChem CID: 58397452
• Molecular Formula: C21H20F3N5O3S
• Molecular Weight: 479.48 g/mol
• Exact Mass: 479.12
• IUPAC Name: 4-ethoxy-1-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridin-6-yl]butan-1-one
• SMILES: CCOCCCC(=O)c1cnc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C
• InChI: InChI=1S/C21H20F3N5O3S/c1-3-31-8-4-5-16(30)12-9-15-18(25-11-12)29(2)19(26-15)28-20-27-14-7-6-13(10-17(14)33-20)32-21(22,23)24/h6-7,9-11H,3-5,8H2,1-2H3,(H,26,27,28)
• InChIKey: CQRMOFYOWYDWOD-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 91.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.48
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-1-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridin-6-yl]butan-1-one?

The IUPAC name of 4-ethoxy-1-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridin-6-yl]butan-1-one (CID 58397452) is 4-ethoxy-1-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridin-6-yl]butan-1-one.

What is the SMILES notation for 4-ethoxy-1-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridin-6-yl]butan-1-one?

The canonical SMILES for 4-ethoxy-1-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridin-6-yl]butan-1-one is CCOCCCC(=O)c1cnc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C.

What is the InChIKey of 4-ethoxy-1-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridin-6-yl]butan-1-one?

The InChIKey is CQRMOFYOWYDWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O3S/c1-3-31-8-4-5-16(30)12-9-15-18(25-11-12)29(2)19(26-15)28-20-27-14-7-6-13(10-17(14)33-20)32-21(22,23)24/h6-7,9-11H,3-5,8H2,1-2H3,(H,26,27,28).

What are the key properties of 4-ethoxy-1-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridin-6-yl]butan-1-one?

4-ethoxy-1-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridin-6-yl]butan-1-one has a molecular weight of 479.48 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethoxy-1-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridin-6-yl]butan-1-one is sourced from PubChem (CID 58397452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).