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

C21H20F3N5O4S — CID 58397436

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

4-(2-hydroxyethoxy)-1-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridin-6-yl]butan-1-one (PubChem CID 58397436) has the molecular formula C21H20F3N5O4S and a molecular weight of 495.48 g/mol. Its IUPAC name is 4-(2-hydroxyethoxy)-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-(2-hydroxyethoxy)-1-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridin-6-yl]butan-1-one
• PubChem CID: 58397436
• Molecular Formula: C21H20F3N5O4S
• Molecular Weight: 495.48 g/mol
• Exact Mass: 495.12
• IUPAC Name: 4-(2-hydroxyethoxy)-1-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridin-6-yl]butan-1-one
• SMILES: Cn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)CCCOCCO)cnc21
• InChI: InChI=1S/C21H20F3N5O4S/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(10-17(14)34-20)33-21(22,23)24/h4-5,9-11,30H,2-3,6-8H2,1H3,(H,26,27,28)
• InChIKey: XDRCVLSVZZQIGG-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 111.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.48
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-(trifluoromethoxy)-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-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridin-6-yl]butan-1-one (CID 58397436) is 4-(2-hydroxyethoxy)-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-(2-hydroxyethoxy)-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-(2-hydroxyethoxy)-1-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridin-6-yl]butan-1-one is Cn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)CCCOCCO)cnc21.

What is the InChIKey of 4-(2-hydroxyethoxy)-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 XDRCVLSVZZQIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O4S/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(10-17(14)34-20)33-21(22,23)24/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-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridin-6-yl]butan-1-one?

4-(2-hydroxyethoxy)-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 495.48 g/mol, XLogP of 4.19, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-hydroxyethoxy)-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 58397436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).