1-[6-(5-cyano-3-pyridinyl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-ethylurea

C20H20N6O3S — CID 59352854

IUPAC1-[6-(5-cyano-3-pyridinyl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2cc(-c3cncc(C#N)c3)c(OCC3CCOC3)nc2s1
InChIInChI=1S/C20H20N6O3S/c1-2-23-19(27)26-20-24-16-6-15(14-5-13(7-21)8-22-9-14)17(25-18(16)30-20)29-11-12-3-4-28-10-12/h5-6,8-9,12H,2-4,10-11H2,1H3,(H2,23,24,26,27)
InChIKeyHHDMFSYRLQUHAT-UHFFFAOYSA-N
MW424.49 g/mol
LogP3.18
Rot. Bonds6

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

1-[6-(5-cyano-3-pyridinyl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-ethylurea (PubChem CID 59352854) has the molecular formula C20H20N6O3S and a molecular weight of 424.49 g/mol. Its IUPAC name is 1-[6-(5-cyano-3-pyridinyl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[6-(5-cyano-3-pyridinyl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-ethylurea
PubChem CID59352854
Molecular FormulaC20H20N6O3S
Molecular Weight424.49 g/mol
Exact Mass424.13
IUPAC Name1-[6-(5-cyano-3-pyridinyl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2cc(-c3cncc(C#N)c3)c(OCC3CCOC3)nc2s1
InChIInChI=1S/C20H20N6O3S/c1-2-23-19(27)26-20-24-16-6-15(14-5-13(7-21)8-22-9-14)17(25-18(16)30-20)29-11-12-3-4-28-10-12/h5-6,8-9,12H,2-4,10-11H2,1H3,(H2,23,24,26,27)
InChIKeyHHDMFSYRLQUHAT-UHFFFAOYSA-N
XLogP3.18
TPSA122.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(5-cyano-3-pyridinyl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-ethylurea?
The IUPAC name of 1-[6-(5-cyano-3-pyridinyl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-ethylurea (CID 59352854) is 1-[6-(5-cyano-3-pyridinyl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-ethylurea.
What is the SMILES notation for 1-[6-(5-cyano-3-pyridinyl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-ethylurea?
The canonical SMILES for 1-[6-(5-cyano-3-pyridinyl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-ethylurea is CCNC(=O)Nc1nc2cc(-c3cncc(C#N)c3)c(OCC3CCOC3)nc2s1.
What is the InChIKey of 1-[6-(5-cyano-3-pyridinyl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-ethylurea?
The InChIKey is HHDMFSYRLQUHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O3S/c1-2-23-19(27)26-20-24-16-6-15(14-5-13(7-21)8-22-9-14)17(25-18(16)30-20)29-11-12-3-4-28-10-12/h5-6,8-9,12H,2-4,10-11H2,1H3,(H2,23,24,26,27).
What are the key properties of 1-[6-(5-cyano-3-pyridinyl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-ethylurea?
1-[6-(5-cyano-3-pyridinyl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-ethylurea has a molecular weight of 424.49 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(5-cyano-3-pyridinyl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-ethylurea is sourced from PubChem (CID 59352854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).