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

C21H20F3N5O3S — CID 163600338

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

4-(2-hydroxyethoxy)-1-[3-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridin-6-yl]butan-1-one (PubChem CID 163600338) has the molecular formula C21H20F3N5O3S and a molecular weight of 479.48 g/mol. Its IUPAC name is 4-(2-hydroxyethoxy)-1-[3-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridin-6-yl]butan-1-one.

Molecular Properties

• Compound Name: 4-(2-hydroxyethoxy)-1-[3-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridin-6-yl]butan-1-one
• PubChem CID: 163600338
• Molecular Formula: C21H20F3N5O3S
• Molecular Weight: 479.48 g/mol
• Exact Mass: 479.12
• IUPAC Name: 4-(2-hydroxyethoxy)-1-[3-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridin-6-yl]butan-1-one
• SMILES: Cn1c(Nc2nc3ccc(C(F)(F)F)cc3s2)nc2cc(C(=O)CCCOCCO)cnc21
• InChI: InChI=1S/C21H20F3N5O3S/c1-29-18-15(9-12(11-25-18)16(31)3-2-7-32-8-6-30)26-19(29)28-20-27-14-5-4-13(21(22,23)24)10-17(14)33-20/h4-5,9-11,30H,2-3,6-8H2,1H3,(H,26,27,28)
• InChIKey: GXATZDIPSJACEB-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 102.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.48
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
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-(2-hydroxyethoxy)-1-[3-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridin-6-yl]butan-1-one?

The IUPAC name of 4-(2-hydroxyethoxy)-1-[3-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridin-6-yl]butan-1-one (CID 163600338) is 4-(2-hydroxyethoxy)-1-[3-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridin-6-yl]butan-1-one.

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

The canonical SMILES for 4-(2-hydroxyethoxy)-1-[3-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridin-6-yl]butan-1-one is Cn1c(Nc2nc3ccc(C(F)(F)F)cc3s2)nc2cc(C(=O)CCCOCCO)cnc21.

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

The InChIKey is GXATZDIPSJACEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O3S/c1-29-18-15(9-12(11-25-18)16(31)3-2-7-32-8-6-30)26-19(29)28-20-27-14-5-4-13(21(22,23)24)10-17(14)33-20/h4-5,9-11,30H,2-3,6-8H2,1H3,(H,26,27,28).

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

4-(2-hydroxyethoxy)-1-[3-methyl-2-[[6-(trifluoromethyl)-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 4.31, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-hydroxyethoxy)-1-[3-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridin-6-yl]butan-1-one is sourced from PubChem (CID 163600338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).