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

C18H22N6O3S — CID 59352843

IUPAC1-ethyl-3-[6-(1-methylpyrazol-4-yl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea
SMILESCCNC(=O)Nc1nc2cc(-c3cnn(C)c3)c(OCC3CCOC3)nc2s1
InChIInChI=1S/C18H22N6O3S/c1-3-19-17(25)23-18-21-14-6-13(12-7-20-24(2)8-12)15(22-16(14)28-18)27-10-11-4-5-26-9-11/h6-8,11H,3-5,9-10H2,1-2H3,(H2,19,21,23,25)
InChIKeyXWWLYYMGIBRVJY-UHFFFAOYSA-N
MW402.48 g/mol
LogP2.65
Rot. Bonds6

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

1-ethyl-3-[6-(1-methylpyrazol-4-yl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea (PubChem CID 59352843) has the molecular formula C18H22N6O3S and a molecular weight of 402.48 g/mol. Its IUPAC name is 1-ethyl-3-[6-(1-methylpyrazol-4-yl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[6-(1-methylpyrazol-4-yl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea
PubChem CID59352843
Molecular FormulaC18H22N6O3S
Molecular Weight402.48 g/mol
Exact Mass402.15
IUPAC Name1-ethyl-3-[6-(1-methylpyrazol-4-yl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea
SMILESCCNC(=O)Nc1nc2cc(-c3cnn(C)c3)c(OCC3CCOC3)nc2s1
InChIInChI=1S/C18H22N6O3S/c1-3-19-17(25)23-18-21-14-6-13(12-7-20-24(2)8-12)15(22-16(14)28-18)27-10-11-4-5-26-9-11/h6-8,11H,3-5,9-10H2,1-2H3,(H2,19,21,23,25)
InChIKeyXWWLYYMGIBRVJY-UHFFFAOYSA-N
XLogP2.65
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[6-(1-methylpyrazol-4-yl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea?
The IUPAC name of 1-ethyl-3-[6-(1-methylpyrazol-4-yl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea (CID 59352843) is 1-ethyl-3-[6-(1-methylpyrazol-4-yl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[6-(1-methylpyrazol-4-yl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[6-(1-methylpyrazol-4-yl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea is CCNC(=O)Nc1nc2cc(-c3cnn(C)c3)c(OCC3CCOC3)nc2s1.
What is the InChIKey of 1-ethyl-3-[6-(1-methylpyrazol-4-yl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea?
The InChIKey is XWWLYYMGIBRVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O3S/c1-3-19-17(25)23-18-21-14-6-13(12-7-20-24(2)8-12)15(22-16(14)28-18)27-10-11-4-5-26-9-11/h6-8,11H,3-5,9-10H2,1-2H3,(H2,19,21,23,25).
What are the key properties of 1-ethyl-3-[6-(1-methylpyrazol-4-yl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea?
1-ethyl-3-[6-(1-methylpyrazol-4-yl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea has a molecular weight of 402.48 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[6-(1-methylpyrazol-4-yl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea is sourced from PubChem (CID 59352843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).