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

C20H20N6O3S — CID 59352824

IUPAC1-[6-(6-cyano-3-pyridinyl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2cc(-c3ccc(C#N)nc3)c(OCC3CCOC3)nc2s1
InChIInChI=1S/C20H20N6O3S/c1-2-22-19(27)26-20-24-16-7-15(13-3-4-14(8-21)23-9-13)17(25-18(16)30-20)29-11-12-5-6-28-10-12/h3-4,7,9,12H,2,5-6,10-11H2,1H3,(H2,22,24,26,27)
InChIKeyCGANSEJMXSSHIR-UHFFFAOYSA-N
MW424.49 g/mol
LogP3.18
Rot. Bonds6

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

1-[6-(6-cyano-3-pyridinyl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-ethylurea (PubChem CID 59352824) has the molecular formula C20H20N6O3S and a molecular weight of 424.49 g/mol. Its IUPAC name is 1-[6-(6-cyano-3-pyridinyl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[6-(6-cyano-3-pyridinyl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-ethylurea
PubChem CID59352824
Molecular FormulaC20H20N6O3S
Molecular Weight424.49 g/mol
Exact Mass424.13
IUPAC Name1-[6-(6-cyano-3-pyridinyl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2cc(-c3ccc(C#N)nc3)c(OCC3CCOC3)nc2s1
InChIInChI=1S/C20H20N6O3S/c1-2-22-19(27)26-20-24-16-7-15(13-3-4-14(8-21)23-9-13)17(25-18(16)30-20)29-11-12-5-6-28-10-12/h3-4,7,9,12H,2,5-6,10-11H2,1H3,(H2,22,24,26,27)
InChIKeyCGANSEJMXSSHIR-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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Related Compounds

CID 59352802
CID 59352802
CID 72713515
CID 72713515
CID 72713518
CID 72713518
CID 59352787
CID 59352787
CID 59352798
CID 59352798
CID 59352805
CID 59352805
CID 59352810
CID 59352810
CID 59352812
CID 59352812
CID 59352819
CID 59352819
CID 59352825
CID 59352825
CID 59352842
CID 59352842
CID 59352843
CID 59352843

Frequently Asked Questions

What is the IUPAC name of 1-[6-(6-cyano-3-pyridinyl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-ethylurea?
The IUPAC name of 1-[6-(6-cyano-3-pyridinyl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-ethylurea (CID 59352824) is 1-[6-(6-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-(6-cyano-3-pyridinyl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-ethylurea?
The canonical SMILES for 1-[6-(6-cyano-3-pyridinyl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-ethylurea is CCNC(=O)Nc1nc2cc(-c3ccc(C#N)nc3)c(OCC3CCOC3)nc2s1.
What is the InChIKey of 1-[6-(6-cyano-3-pyridinyl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-ethylurea?
The InChIKey is CGANSEJMXSSHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O3S/c1-2-22-19(27)26-20-24-16-7-15(13-3-4-14(8-21)23-9-13)17(25-18(16)30-20)29-11-12-5-6-28-10-12/h3-4,7,9,12H,2,5-6,10-11H2,1H3,(H2,22,24,26,27).
What are the key properties of 1-[6-(6-cyano-3-pyridinyl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-ethylurea?
1-[6-(6-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-(6-cyano-3-pyridinyl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-ethylurea is sourced from PubChem (CID 59352824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).