N-[2-(2-hydroxyethoxy)ethyl]-3-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxamide

C20H19F3N6O3S — CID 154998154

About N-[2-(2-hydroxyethoxy)ethyl]-3-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxamide

N-[2-(2-hydroxyethoxy)ethyl]-3-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxamide (PubChem CID 154998154) has the molecular formula C20H19F3N6O3S and a molecular weight of 480.47 g/mol. Its IUPAC name is N-[2-(2-hydroxyethoxy)ethyl]-3-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: N-[2-(2-hydroxyethoxy)ethyl]-3-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxamide
• PubChem CID: 154998154
• Molecular Formula: C20H19F3N6O3S
• Molecular Weight: 480.47 g/mol
• Exact Mass: 480.12
• IUPAC Name: N-[2-(2-hydroxyethoxy)ethyl]-3-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxamide
• SMILES: Cn1c(Nc2nc3ccc(C(F)(F)F)cc3s2)nc2cc(C(=O)NCCOCCO)cnc21
• InChI: InChI=1S/C20H19F3N6O3S/c1-29-16-14(8-11(10-25-16)17(31)24-4-6-32-7-5-30)26-18(29)28-19-27-13-3-2-12(20(21,22)23)9-15(13)33-19/h2-3,8-10,30H,4-7H2,1H3,(H,24,31)(H,26,27,28)
• InChIKey: PQKWCHOYJOIDOP-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 114.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.47
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	3
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 N-[2-(2-hydroxyethoxy)ethyl]-3-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxamide?

The IUPAC name of N-[2-(2-hydroxyethoxy)ethyl]-3-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxamide (CID 154998154) is N-[2-(2-hydroxyethoxy)ethyl]-3-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxamide.

What is the SMILES notation for N-[2-(2-hydroxyethoxy)ethyl]-3-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxamide?

The canonical SMILES for N-[2-(2-hydroxyethoxy)ethyl]-3-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxamide is Cn1c(Nc2nc3ccc(C(F)(F)F)cc3s2)nc2cc(C(=O)NCCOCCO)cnc21.

What is the InChIKey of N-[2-(2-hydroxyethoxy)ethyl]-3-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxamide?

The InChIKey is PQKWCHOYJOIDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N6O3S/c1-29-16-14(8-11(10-25-16)17(31)24-4-6-32-7-5-30)26-18(29)28-19-27-13-3-2-12(20(21,22)23)9-15(13)33-19/h2-3,8-10,30H,4-7H2,1H3,(H,24,31)(H,26,27,28).

What are the key properties of N-[2-(2-hydroxyethoxy)ethyl]-3-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxamide?

N-[2-(2-hydroxyethoxy)ethyl]-3-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxamide has a molecular weight of 480.47 g/mol, XLogP of 3.08, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-hydroxyethoxy)ethyl]-3-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxamide is sourced from PubChem (CID 154998154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).