1-ethyl-3-[6-(6-fluoro-3-pyridinyl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea

C19H20FN5O3S — CID 59352798

About 1-ethyl-3-[6-(6-fluoro-3-pyridinyl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea

1-ethyl-3-[6-(6-fluoro-3-pyridinyl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea (PubChem CID 59352798) has the molecular formula C19H20FN5O3S and a molecular weight of 417.47 g/mol. Its IUPAC name is 1-ethyl-3-[6-(6-fluoro-3-pyridinyl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[6-(6-fluoro-3-pyridinyl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea
• PubChem CID: 59352798
• Molecular Formula: C19H20FN5O3S
• Molecular Weight: 417.47 g/mol
• Exact Mass: 417.13
• IUPAC Name: 1-ethyl-3-[6-(6-fluoro-3-pyridinyl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea
• SMILES: CCNC(=O)Nc1nc2cc(-c3ccc(F)nc3)c(OCC3CCOC3)nc2s1
• InChI: InChI=1S/C19H20FN5O3S/c1-2-21-18(26)25-19-23-14-7-13(12-3-4-15(20)22-8-12)16(24-17(14)29-19)28-10-11-5-6-27-9-11/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H2,21,23,25,26)
• InChIKey: UXHVCGLLMWOEDM-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 98.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.47
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[6-(6-fluoro-3-pyridinyl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea?

The IUPAC name of 1-ethyl-3-[6-(6-fluoro-3-pyridinyl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea (CID 59352798) is 1-ethyl-3-[6-(6-fluoro-3-pyridinyl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea.

What is the SMILES notation for 1-ethyl-3-[6-(6-fluoro-3-pyridinyl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea?

The canonical SMILES for 1-ethyl-3-[6-(6-fluoro-3-pyridinyl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea is CCNC(=O)Nc1nc2cc(-c3ccc(F)nc3)c(OCC3CCOC3)nc2s1.

What is the InChIKey of 1-ethyl-3-[6-(6-fluoro-3-pyridinyl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea?

The InChIKey is UXHVCGLLMWOEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O3S/c1-2-21-18(26)25-19-23-14-7-13(12-3-4-15(20)22-8-12)16(24-17(14)29-19)28-10-11-5-6-27-9-11/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H2,21,23,25,26).

What are the key properties of 1-ethyl-3-[6-(6-fluoro-3-pyridinyl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea?

1-ethyl-3-[6-(6-fluoro-3-pyridinyl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea has a molecular weight of 417.47 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[6-(6-fluoro-3-pyridinyl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea is sourced from PubChem (CID 59352798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).