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

C20H19F3N8O3S — CID 134209603

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

1-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[2-methoxy-6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 134209603) has the molecular formula C20H19F3N8O3S and a molecular weight of 508.49 g/mol. Its IUPAC name is 1-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[2-methoxy-6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[2-methoxy-6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
• PubChem CID: 134209603
• Molecular Formula: C20H19F3N8O3S
• Molecular Weight: 508.49 g/mol
• Exact Mass: 508.13
• IUPAC Name: 1-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[2-methoxy-6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
• SMILES: COc1nc(-n2nccn2)c(C(F)(F)F)cc1NC(=O)Nc1cnc2sc(C)nc2c1C(C)OC
• InChI: InChI=1S/C20H19F3N8O3S/c1-9(33-3)14-13(8-24-18-15(14)27-10(2)35-18)29-19(32)28-12-7-11(20(21,22)23)16(30-17(12)34-4)31-25-5-6-26-31/h5-9H,1-4H3,(H2,28,29,32)
• InChIKey: GIOVDBDHBHBOOA-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 128.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.49
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[2-methoxy-6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea (CID 134209603) is 1-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[2-methoxy-6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea.

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

The canonical SMILES for 1-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[2-methoxy-6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea is COc1nc(-n2nccn2)c(C(F)(F)F)cc1NC(=O)Nc1cnc2sc(C)nc2c1C(C)OC.

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

The InChIKey is GIOVDBDHBHBOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N8O3S/c1-9(33-3)14-13(8-24-18-15(14)27-10(2)35-18)29-19(32)28-12-7-11(20(21,22)23)16(30-17(12)34-4)31-25-5-6-26-31/h5-9H,1-4H3,(H2,28,29,32).

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

1-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[2-methoxy-6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea has a molecular weight of 508.49 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[2-methoxy-6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea is sourced from PubChem (CID 134209603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).