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

C23H30N6O4S — CID 72713309

IUPAC1-[6-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2cc(-c3cncc(OCCN(C)C)c3)c(OCC3CCOC3)nc2s1
InChIInChI=1S/C23H30N6O4S/c1-4-25-22(30)28-23-26-19-10-18(16-9-17(12-24-11-16)32-8-6-29(2)3)20(27-21(19)34-23)33-14-15-5-7-31-13-15/h9-12,15H,4-8,13-14H2,1-3H3,(H2,25,26,28,30)
InChIKeyVGKPMCOBORDTPY-UHFFFAOYSA-N
MW486.60 g/mol
LogP3.25
Rot. Bonds10

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

1-[6-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-ethylurea (PubChem CID 72713309) has the molecular formula C23H30N6O4S and a molecular weight of 486.60 g/mol. Its IUPAC name is 1-[6-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[6-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-ethylurea
PubChem CID72713309
Molecular FormulaC23H30N6O4S
Molecular Weight486.60 g/mol
Exact Mass486.20
IUPAC Name1-[6-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2cc(-c3cncc(OCCN(C)C)c3)c(OCC3CCOC3)nc2s1
InChIInChI=1S/C23H30N6O4S/c1-4-25-22(30)28-23-26-19-10-18(16-9-17(12-24-11-16)32-8-6-29(2)3)20(27-21(19)34-23)33-14-15-5-7-31-13-15/h9-12,15H,4-8,13-14H2,1-3H3,(H2,25,26,28,30)
InChIKeyVGKPMCOBORDTPY-UHFFFAOYSA-N
XLogP3.25
TPSA110.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.60
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-ethylurea?
The IUPAC name of 1-[6-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-ethylurea (CID 72713309) is 1-[6-[5-[2-(dimethylamino)ethoxy]-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-[2-(dimethylamino)ethoxy]-3-pyridinyl]-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-ethylurea?
The canonical SMILES for 1-[6-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-ethylurea is CCNC(=O)Nc1nc2cc(-c3cncc(OCCN(C)C)c3)c(OCC3CCOC3)nc2s1.
What is the InChIKey of 1-[6-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-ethylurea?
The InChIKey is VGKPMCOBORDTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O4S/c1-4-25-22(30)28-23-26-19-10-18(16-9-17(12-24-11-16)32-8-6-29(2)3)20(27-21(19)34-23)33-14-15-5-7-31-13-15/h9-12,15H,4-8,13-14H2,1-3H3,(H2,25,26,28,30).
What are the key properties of 1-[6-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-ethylurea?
1-[6-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-ethylurea has a molecular weight of 486.60 g/mol, XLogP of 3.25, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[5-[2-(dimethylamino)ethoxy]-3-pyridinyl]-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-ethylurea is sourced from PubChem (CID 72713309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).