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

C23H29N5O4S — CID 72713517

IUPAC1-ethyl-3-[6-(1-methyl-2-oxo-6-propan-2-yl-4-pyridinyl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea
SMILESCCNC(=O)Nc1nc2cc(-c3cc(C(C)C)n(C)c(=O)c3)c(OCC3CCOC3)nc2s1
InChIInChI=1S/C23H29N5O4S/c1-5-24-22(30)27-23-25-17-10-16(15-8-18(13(2)3)28(4)19(29)9-15)20(26-21(17)33-23)32-12-14-6-7-31-11-14/h8-10,13-14H,5-7,11-12H2,1-4H3,(H2,24,25,27,30)
InChIKeyJYZIAACRFMAANE-UHFFFAOYSA-N
MW471.58 g/mol
LogP3.74
Rot. Bonds7

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

1-ethyl-3-[6-(1-methyl-2-oxo-6-propan-2-yl-4-pyridinyl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea (PubChem CID 72713517) has the molecular formula C23H29N5O4S and a molecular weight of 471.58 g/mol. Its IUPAC name is 1-ethyl-3-[6-(1-methyl-2-oxo-6-propan-2-yl-4-pyridinyl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[6-(1-methyl-2-oxo-6-propan-2-yl-4-pyridinyl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea
PubChem CID72713517
Molecular FormulaC23H29N5O4S
Molecular Weight471.58 g/mol
Exact Mass471.19
IUPAC Name1-ethyl-3-[6-(1-methyl-2-oxo-6-propan-2-yl-4-pyridinyl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea
SMILESCCNC(=O)Nc1nc2cc(-c3cc(C(C)C)n(C)c(=O)c3)c(OCC3CCOC3)nc2s1
InChIInChI=1S/C23H29N5O4S/c1-5-24-22(30)27-23-25-17-10-16(15-8-18(13(2)3)28(4)19(29)9-15)20(26-21(17)33-23)32-12-14-6-7-31-11-14/h8-10,13-14H,5-7,11-12H2,1-4H3,(H2,24,25,27,30)
InChIKeyJYZIAACRFMAANE-UHFFFAOYSA-N
XLogP3.74
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[6-(1-methyl-2-oxo-6-propan-2-yl-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-methyl-2-oxo-6-propan-2-yl-4-pyridinyl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea (CID 72713517) is 1-ethyl-3-[6-(1-methyl-2-oxo-6-propan-2-yl-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-methyl-2-oxo-6-propan-2-yl-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-methyl-2-oxo-6-propan-2-yl-4-pyridinyl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea is CCNC(=O)Nc1nc2cc(-c3cc(C(C)C)n(C)c(=O)c3)c(OCC3CCOC3)nc2s1.
What is the InChIKey of 1-ethyl-3-[6-(1-methyl-2-oxo-6-propan-2-yl-4-pyridinyl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea?
The InChIKey is JYZIAACRFMAANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O4S/c1-5-24-22(30)27-23-25-17-10-16(15-8-18(13(2)3)28(4)19(29)9-15)20(26-21(17)33-23)32-12-14-6-7-31-11-14/h8-10,13-14H,5-7,11-12H2,1-4H3,(H2,24,25,27,30).
What are the key properties of 1-ethyl-3-[6-(1-methyl-2-oxo-6-propan-2-yl-4-pyridinyl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea?
1-ethyl-3-[6-(1-methyl-2-oxo-6-propan-2-yl-4-pyridinyl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea has a molecular weight of 471.58 g/mol, XLogP of 3.74, 7 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-methyl-2-oxo-6-propan-2-yl-4-pyridinyl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea is sourced from PubChem (CID 72713517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).