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

C25H32N6O5S — CID 72713522

IUPAC1-ethyl-3-[6-[1-(2-morpholin-4-ylethyl)-2-oxo-4-pyridinyl]-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea
SMILESCCNC(=O)Nc1nc2cc(-c3ccn(CCN4CCOCC4)c(=O)c3)c(OCC3CCOC3)nc2s1
InChIInChI=1S/C25H32N6O5S/c1-2-26-24(33)29-25-27-20-14-19(22(28-23(20)37-25)36-16-17-4-10-35-15-17)18-3-5-31(21(32)13-18)7-6-30-8-11-34-12-9-30/h3,5,13-14,17H,2,4,6-12,15-16H2,1H3,(H2,26,27,29,33)
InChIKeyLZSAGZMEPYHKGP-UHFFFAOYSA-N
MW528.64 g/mol
LogP2.41
Rot. Bonds9

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

1-ethyl-3-[6-[1-(2-morpholin-4-ylethyl)-2-oxo-4-pyridinyl]-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea (PubChem CID 72713522) has the molecular formula C25H32N6O5S and a molecular weight of 528.64 g/mol. Its IUPAC name is 1-ethyl-3-[6-[1-(2-morpholin-4-ylethyl)-2-oxo-4-pyridinyl]-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[6-[1-(2-morpholin-4-ylethyl)-2-oxo-4-pyridinyl]-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea
PubChem CID72713522
Molecular FormulaC25H32N6O5S
Molecular Weight528.64 g/mol
Exact Mass528.22
IUPAC Name1-ethyl-3-[6-[1-(2-morpholin-4-ylethyl)-2-oxo-4-pyridinyl]-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea
SMILESCCNC(=O)Nc1nc2cc(-c3ccn(CCN4CCOCC4)c(=O)c3)c(OCC3CCOC3)nc2s1
InChIInChI=1S/C25H32N6O5S/c1-2-26-24(33)29-25-27-20-14-19(22(28-23(20)37-25)36-16-17-4-10-35-15-17)18-3-5-31(21(32)13-18)7-6-30-8-11-34-12-9-30/h3,5,13-14,17H,2,4,6-12,15-16H2,1H3,(H2,26,27,29,33)
InChIKeyLZSAGZMEPYHKGP-UHFFFAOYSA-N
XLogP2.41
TPSA119.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.64
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 1-ethyl-3-[6-[1-(2-morpholin-4-ylethyl)-2-oxo-4-pyridinyl]-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[6-[1-(2-morpholin-4-ylethyl)-2-oxo-4-pyridinyl]-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea?
The IUPAC name of 1-ethyl-3-[6-[1-(2-morpholin-4-ylethyl)-2-oxo-4-pyridinyl]-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea (CID 72713522) is 1-ethyl-3-[6-[1-(2-morpholin-4-ylethyl)-2-oxo-4-pyridinyl]-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-(2-morpholin-4-ylethyl)-2-oxo-4-pyridinyl]-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[6-[1-(2-morpholin-4-ylethyl)-2-oxo-4-pyridinyl]-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea is CCNC(=O)Nc1nc2cc(-c3ccn(CCN4CCOCC4)c(=O)c3)c(OCC3CCOC3)nc2s1.
What is the InChIKey of 1-ethyl-3-[6-[1-(2-morpholin-4-ylethyl)-2-oxo-4-pyridinyl]-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea?
The InChIKey is LZSAGZMEPYHKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O5S/c1-2-26-24(33)29-25-27-20-14-19(22(28-23(20)37-25)36-16-17-4-10-35-15-17)18-3-5-31(21(32)13-18)7-6-30-8-11-34-12-9-30/h3,5,13-14,17H,2,4,6-12,15-16H2,1H3,(H2,26,27,29,33).
What are the key properties of 1-ethyl-3-[6-[1-(2-morpholin-4-ylethyl)-2-oxo-4-pyridinyl]-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea?
1-ethyl-3-[6-[1-(2-morpholin-4-ylethyl)-2-oxo-4-pyridinyl]-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea has a molecular weight of 528.64 g/mol, XLogP of 2.41, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[6-[1-(2-morpholin-4-ylethyl)-2-oxo-4-pyridinyl]-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea is sourced from PubChem (CID 72713522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).