1-[2-ethoxy-6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-3-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea

C21H21F3N8O3S — CID 134208980

About 1-[2-ethoxy-6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-3-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea

1-[2-ethoxy-6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-3-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea (PubChem CID 134208980) has the molecular formula C21H21F3N8O3S and a molecular weight of 522.51 g/mol. Its IUPAC name is 1-[2-ethoxy-6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-3-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea.

Molecular Properties

• Compound Name: 1-[2-ethoxy-6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-3-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea
• PubChem CID: 134208980
• Molecular Formula: C21H21F3N8O3S
• Molecular Weight: 522.51 g/mol
• Exact Mass: 522.14
• IUPAC Name: 1-[2-ethoxy-6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-3-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea
• SMILES: CCOc1nc(-n2nccn2)c(C(F)(F)F)cc1NC(=O)Nc1cnc2sc(C)nc2c1C(C)OC
• InChI: InChI=1S/C21H21F3N8O3S/c1-5-35-18-13(8-12(21(22,23)24)17(31-18)32-26-6-7-27-32)29-20(33)30-14-9-25-19-16(28-11(3)36-19)15(14)10(2)34-4/h6-10H,5H2,1-4H3,(H2,29,30,33)
• InChIKey: IUYXWVJTKQVKIH-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 128.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.51
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[2-ethoxy-6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-3-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea?

The IUPAC name of 1-[2-ethoxy-6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-3-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea (CID 134208980) is 1-[2-ethoxy-6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-3-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea.

What is the SMILES notation for 1-[2-ethoxy-6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-3-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea?

The canonical SMILES for 1-[2-ethoxy-6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-3-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea is CCOc1nc(-n2nccn2)c(C(F)(F)F)cc1NC(=O)Nc1cnc2sc(C)nc2c1C(C)OC.

What is the InChIKey of 1-[2-ethoxy-6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-3-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea?

The InChIKey is IUYXWVJTKQVKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N8O3S/c1-5-35-18-13(8-12(21(22,23)24)17(31-18)32-26-6-7-27-32)29-20(33)30-14-9-25-19-16(28-11(3)36-19)15(14)10(2)34-4/h6-10H,5H2,1-4H3,(H2,29,30,33).

What are the key properties of 1-[2-ethoxy-6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-3-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea?

1-[2-ethoxy-6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-3-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea has a molecular weight of 522.51 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-ethoxy-6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-3-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea is sourced from PubChem (CID 134208980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).