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

C20H18F3N7O2S2 — CID 134209028

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

1-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(1,3-thiazol-2-ylamino)-5-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 134209028) has the molecular formula C20H18F3N7O2S2 and a molecular weight of 509.54 g/mol. Its IUPAC name is 1-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(1,3-thiazol-2-ylamino)-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-[6-(1,3-thiazol-2-ylamino)-5-(trifluoromethyl)-3-pyridinyl]urea
• PubChem CID: 134209028
• Molecular Formula: C20H18F3N7O2S2
• Molecular Weight: 509.54 g/mol
• Exact Mass: 509.09
• IUPAC Name: 1-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(1,3-thiazol-2-ylamino)-5-(trifluoromethyl)-3-pyridinyl]urea
• SMILES: COC(C)c1c(NC(=O)Nc2cnc(Nc3nccs3)c(C(F)(F)F)c2)cnc2sc(C)nc12
• InChI: InChI=1S/C20H18F3N7O2S2/c1-9(32-3)14-13(8-26-17-15(14)27-10(2)34-17)29-18(31)28-11-6-12(20(21,22)23)16(25-7-11)30-19-24-4-5-33-19/h4-9H,1-3H3,(H,24,25,30)(H2,28,29,31)
• InChIKey: ZVYOQDQJTMMSKR-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 113.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.54
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[6-(1,3-thiazol-2-ylamino)-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-[6-(1,3-thiazol-2-ylamino)-5-(trifluoromethyl)-3-pyridinyl]urea (CID 134209028) is 1-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(1,3-thiazol-2-ylamino)-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-[6-(1,3-thiazol-2-ylamino)-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-[6-(1,3-thiazol-2-ylamino)-5-(trifluoromethyl)-3-pyridinyl]urea is COC(C)c1c(NC(=O)Nc2cnc(Nc3nccs3)c(C(F)(F)F)c2)cnc2sc(C)nc12.

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

The InChIKey is ZVYOQDQJTMMSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N7O2S2/c1-9(32-3)14-13(8-26-17-15(14)27-10(2)34-17)29-18(31)28-11-6-12(20(21,22)23)16(25-7-11)30-19-24-4-5-33-19/h4-9H,1-3H3,(H,24,25,30)(H2,28,29,31).

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

1-[7-(1-methoxyethyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(1,3-thiazol-2-ylamino)-5-(trifluoromethyl)-3-pyridinyl]urea has a molecular weight of 509.54 g/mol, XLogP of 5.97, 6 rotatable bonds, 3 hydrogen bond donors, and 9 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-[6-(1,3-thiazol-2-ylamino)-5-(trifluoromethyl)-3-pyridinyl]urea is sourced from PubChem (CID 134209028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).