1-ethyl-3-[6-[1-(2-methoxyethyl)-2-oxo-4-pyridinyl]-5-[(3R)-oxolan-3-yl]oxy-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea

C21H25N5O5S — CID 72713519

IUPAC1-ethyl-3-[6-[1-(2-methoxyethyl)-2-oxo-4-pyridinyl]-5-[(3R)-oxolan-3-yl]oxy-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea
SMILESCCNC(=O)Nc1nc2cc(-c3ccn(CCOC)c(=O)c3)c(O[C@@H]3CCOC3)nc2s1
InChIInChI=1S/C21H25N5O5S/c1-3-22-20(28)25-21-23-16-11-15(13-4-6-26(7-9-29-2)17(27)10-13)18(24-19(16)32-21)31-14-5-8-30-12-14/h4,6,10-11,14H,3,5,7-9,12H2,1-2H3,(H2,22,23,25,28)/t14-/m1/s1
InChIKeyYESDQBAVYVXJQW-CQSZACIVSA-N
MW459.53 g/mol
LogP2.48
Rot. Bonds8

About 1-ethyl-3-[6-[1-(2-methoxyethyl)-2-oxo-4-pyridinyl]-5-[(3R)-oxolan-3-yl]oxy-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea

1-ethyl-3-[6-[1-(2-methoxyethyl)-2-oxo-4-pyridinyl]-5-[(3R)-oxolan-3-yl]oxy-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea (PubChem CID 72713519) has the molecular formula C21H25N5O5S and a molecular weight of 459.53 g/mol. Its IUPAC name is 1-ethyl-3-[6-[1-(2-methoxyethyl)-2-oxo-4-pyridinyl]-5-[(3R)-oxolan-3-yl]oxy-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[6-[1-(2-methoxyethyl)-2-oxo-4-pyridinyl]-5-[(3R)-oxolan-3-yl]oxy-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea
PubChem CID72713519
Molecular FormulaC21H25N5O5S
Molecular Weight459.53 g/mol
Exact Mass459.16
IUPAC Name1-ethyl-3-[6-[1-(2-methoxyethyl)-2-oxo-4-pyridinyl]-5-[(3R)-oxolan-3-yl]oxy-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea
SMILESCCNC(=O)Nc1nc2cc(-c3ccn(CCOC)c(=O)c3)c(O[C@@H]3CCOC3)nc2s1
InChIInChI=1S/C21H25N5O5S/c1-3-22-20(28)25-21-23-16-11-15(13-4-6-26(7-9-29-2)17(27)10-13)18(24-19(16)32-21)31-14-5-8-30-12-14/h4,6,10-11,14H,3,5,7-9,12H2,1-2H3,(H2,22,23,25,28)/t14-/m1/s1
InChIKeyYESDQBAVYVXJQW-CQSZACIVSA-N
XLogP2.48
TPSA116.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-ethyl-3-[6-[1-(2-methoxyethyl)-2-oxo-4-pyridinyl]-5-[(3R)-oxolan-3-yl]oxy-[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-methoxyethyl)-2-oxo-4-pyridinyl]-5-[(3R)-oxolan-3-yl]oxy-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea?
The IUPAC name of 1-ethyl-3-[6-[1-(2-methoxyethyl)-2-oxo-4-pyridinyl]-5-[(3R)-oxolan-3-yl]oxy-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea (CID 72713519) is 1-ethyl-3-[6-[1-(2-methoxyethyl)-2-oxo-4-pyridinyl]-5-[(3R)-oxolan-3-yl]oxy-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[6-[1-(2-methoxyethyl)-2-oxo-4-pyridinyl]-5-[(3R)-oxolan-3-yl]oxy-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[6-[1-(2-methoxyethyl)-2-oxo-4-pyridinyl]-5-[(3R)-oxolan-3-yl]oxy-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea is CCNC(=O)Nc1nc2cc(-c3ccn(CCOC)c(=O)c3)c(O[C@@H]3CCOC3)nc2s1.
What is the InChIKey of 1-ethyl-3-[6-[1-(2-methoxyethyl)-2-oxo-4-pyridinyl]-5-[(3R)-oxolan-3-yl]oxy-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea?
The InChIKey is YESDQBAVYVXJQW-CQSZACIVSA-N. The full InChI is InChI=1S/C21H25N5O5S/c1-3-22-20(28)25-21-23-16-11-15(13-4-6-26(7-9-29-2)17(27)10-13)18(24-19(16)32-21)31-14-5-8-30-12-14/h4,6,10-11,14H,3,5,7-9,12H2,1-2H3,(H2,22,23,25,28)/t14-/m1/s1.
What are the key properties of 1-ethyl-3-[6-[1-(2-methoxyethyl)-2-oxo-4-pyridinyl]-5-[(3R)-oxolan-3-yl]oxy-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea?
1-ethyl-3-[6-[1-(2-methoxyethyl)-2-oxo-4-pyridinyl]-5-[(3R)-oxolan-3-yl]oxy-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea has a molecular weight of 459.53 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[6-[1-(2-methoxyethyl)-2-oxo-4-pyridinyl]-5-[(3R)-oxolan-3-yl]oxy-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea is sourced from PubChem (CID 72713519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).