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

C20H22FN5O3S — CID 59352830

IUPAC1-ethyl-3-[6-(6-fluoro-3-pyridinyl)-5-(oxan-4-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea
SMILESCCNC(=O)Nc1nc2cc(-c3ccc(F)nc3)c(OCC3CCOCC3)nc2s1
InChIInChI=1S/C20H22FN5O3S/c1-2-22-19(27)26-20-24-15-9-14(13-3-4-16(21)23-10-13)17(25-18(15)30-20)29-11-12-5-7-28-8-6-12/h3-4,9-10,12H,2,5-8,11H2,1H3,(H2,22,24,26,27)
InChIKeySHQMJPYCGLBPPI-UHFFFAOYSA-N
MW431.49 g/mol
LogP3.84
Rot. Bonds6

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

1-ethyl-3-[6-(6-fluoro-3-pyridinyl)-5-(oxan-4-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea (PubChem CID 59352830) has the molecular formula C20H22FN5O3S and a molecular weight of 431.49 g/mol. Its IUPAC name is 1-ethyl-3-[6-(6-fluoro-3-pyridinyl)-5-(oxan-4-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[6-(6-fluoro-3-pyridinyl)-5-(oxan-4-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea
PubChem CID59352830
Molecular FormulaC20H22FN5O3S
Molecular Weight431.49 g/mol
Exact Mass431.14
IUPAC Name1-ethyl-3-[6-(6-fluoro-3-pyridinyl)-5-(oxan-4-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea
SMILESCCNC(=O)Nc1nc2cc(-c3ccc(F)nc3)c(OCC3CCOCC3)nc2s1
InChIInChI=1S/C20H22FN5O3S/c1-2-22-19(27)26-20-24-15-9-14(13-3-4-16(21)23-10-13)17(25-18(15)30-20)29-11-12-5-7-28-8-6-12/h3-4,9-10,12H,2,5-8,11H2,1H3,(H2,22,24,26,27)
InChIKeySHQMJPYCGLBPPI-UHFFFAOYSA-N
XLogP3.84
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[6-(6-fluoro-3-pyridinyl)-5-(oxan-4-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea?
The IUPAC name of 1-ethyl-3-[6-(6-fluoro-3-pyridinyl)-5-(oxan-4-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea (CID 59352830) is 1-ethyl-3-[6-(6-fluoro-3-pyridinyl)-5-(oxan-4-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-(oxan-4-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[6-(6-fluoro-3-pyridinyl)-5-(oxan-4-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea is CCNC(=O)Nc1nc2cc(-c3ccc(F)nc3)c(OCC3CCOCC3)nc2s1.
What is the InChIKey of 1-ethyl-3-[6-(6-fluoro-3-pyridinyl)-5-(oxan-4-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea?
The InChIKey is SHQMJPYCGLBPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O3S/c1-2-22-19(27)26-20-24-15-9-14(13-3-4-16(21)23-10-13)17(25-18(15)30-20)29-11-12-5-7-28-8-6-12/h3-4,9-10,12H,2,5-8,11H2,1H3,(H2,22,24,26,27).
What are the key properties of 1-ethyl-3-[6-(6-fluoro-3-pyridinyl)-5-(oxan-4-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea?
1-ethyl-3-[6-(6-fluoro-3-pyridinyl)-5-(oxan-4-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea has a molecular weight of 431.49 g/mol, XLogP of 3.84, 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-(oxan-4-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea is sourced from PubChem (CID 59352830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).