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

C21H25N5O4S — CID 72713516

IUPAC1-[6-(1,2-dimethyl-6-oxo-4-pyridinyl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2cc(-c3cc(C)n(C)c(=O)c3)c(OCC3CCOC3)nc2s1
InChIInChI=1S/C21H25N5O4S/c1-4-22-20(28)25-21-23-16-9-15(14-7-12(2)26(3)17(27)8-14)18(24-19(16)31-21)30-11-13-5-6-29-10-13/h7-9,13H,4-6,10-11H2,1-3H3,(H2,22,23,25,28)
InChIKeyPIISHUMRZZYUSO-UHFFFAOYSA-N
MW443.53 g/mol
LogP2.92
Rot. Bonds6

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

1-[6-(1,2-dimethyl-6-oxo-4-pyridinyl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-ethylurea (PubChem CID 72713516) has the molecular formula C21H25N5O4S and a molecular weight of 443.53 g/mol. Its IUPAC name is 1-[6-(1,2-dimethyl-6-oxo-4-pyridinyl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[6-(1,2-dimethyl-6-oxo-4-pyridinyl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-ethylurea
PubChem CID72713516
Molecular FormulaC21H25N5O4S
Molecular Weight443.53 g/mol
Exact Mass443.16
IUPAC Name1-[6-(1,2-dimethyl-6-oxo-4-pyridinyl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2cc(-c3cc(C)n(C)c(=O)c3)c(OCC3CCOC3)nc2s1
InChIInChI=1S/C21H25N5O4S/c1-4-22-20(28)25-21-23-16-9-15(14-7-12(2)26(3)17(27)8-14)18(24-19(16)31-21)30-11-13-5-6-29-10-13/h7-9,13H,4-6,10-11H2,1-3H3,(H2,22,23,25,28)
InChIKeyPIISHUMRZZYUSO-UHFFFAOYSA-N
XLogP2.92
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 52.92
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-[6-(1,2-dimethyl-6-oxo-4-pyridinyl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-ethylurea?
The IUPAC name of 1-[6-(1,2-dimethyl-6-oxo-4-pyridinyl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-ethylurea (CID 72713516) is 1-[6-(1,2-dimethyl-6-oxo-4-pyridinyl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-ethylurea.
What is the SMILES notation for 1-[6-(1,2-dimethyl-6-oxo-4-pyridinyl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-ethylurea?
The canonical SMILES for 1-[6-(1,2-dimethyl-6-oxo-4-pyridinyl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-ethylurea is CCNC(=O)Nc1nc2cc(-c3cc(C)n(C)c(=O)c3)c(OCC3CCOC3)nc2s1.
What is the InChIKey of 1-[6-(1,2-dimethyl-6-oxo-4-pyridinyl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-ethylurea?
The InChIKey is PIISHUMRZZYUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4S/c1-4-22-20(28)25-21-23-16-9-15(14-7-12(2)26(3)17(27)8-14)18(24-19(16)31-21)30-11-13-5-6-29-10-13/h7-9,13H,4-6,10-11H2,1-3H3,(H2,22,23,25,28).
What are the key properties of 1-[6-(1,2-dimethyl-6-oxo-4-pyridinyl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-ethylurea?
1-[6-(1,2-dimethyl-6-oxo-4-pyridinyl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-ethylurea has a molecular weight of 443.53 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1,2-dimethyl-6-oxo-4-pyridinyl)-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-ethylurea is sourced from PubChem (CID 72713516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).