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

C22H23F3N8O3S — CID 134209192

About 1-[7-(1-methoxy-2-methylpropyl)-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-methoxy-2-methylpropyl)-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 134209192) has the molecular formula C22H23F3N8O3S and a molecular weight of 536.54 g/mol. Its IUPAC name is 1-[7-(1-methoxy-2-methylpropyl)-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-methoxy-2-methylpropyl)-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: 134209192
• Molecular Formula: C22H23F3N8O3S
• Molecular Weight: 536.54 g/mol
• Exact Mass: 536.16
• IUPAC Name: 1-[7-(1-methoxy-2-methylpropyl)-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(OC)C(C)C
• InChI: InChI=1S/C22H23F3N8O3S/c1-10(2)17(35-4)15-14(9-26-20-16(15)29-11(3)37-20)31-21(34)30-13-8-12(22(23,24)25)18(32-19(13)36-5)33-27-6-7-28-33/h6-10,17H,1-5H3,(H2,30,31,34)
• InChIKey: WAXQEMOUMUKMSC-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 128.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.54
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[7-(1-methoxy-2-methylpropyl)-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-methoxy-2-methylpropyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[2-methoxy-6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea (CID 134209192) is 1-[7-(1-methoxy-2-methylpropyl)-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-methoxy-2-methylpropyl)-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-methoxy-2-methylpropyl)-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(OC)C(C)C.

What is the InChIKey of 1-[7-(1-methoxy-2-methylpropyl)-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 WAXQEMOUMUKMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N8O3S/c1-10(2)17(35-4)15-14(9-26-20-16(15)29-11(3)37-20)31-21(34)30-13-8-12(22(23,24)25)18(32-19(13)36-5)33-27-6-7-28-33/h6-10,17H,1-5H3,(H2,30,31,34).

What are the key properties of 1-[7-(1-methoxy-2-methylpropyl)-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-methoxy-2-methylpropyl)-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 536.54 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-(1-methoxy-2-methylpropyl)-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 134209192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).