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

C23H30N6O4S — CID 72713521

IUPAC1-[6-[1-[2-(dimethylamino)ethyl]-2-oxo-4-pyridinyl]-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2cc(-c3ccn(CCN(C)C)c(=O)c3)c(OCC3CCOC3)nc2s1
InChIInChI=1S/C23H30N6O4S/c1-4-24-22(31)27-23-25-18-12-17(16-5-7-29(19(30)11-16)9-8-28(2)3)20(26-21(18)34-23)33-14-15-6-10-32-13-15/h5,7,11-12,15H,4,6,8-10,13-14H2,1-3H3,(H2,24,25,27,31)
InChIKeyYPGJWNXHPOQFMA-UHFFFAOYSA-N
MW486.60 g/mol
LogP2.64
Rot. Bonds9

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

1-[6-[1-[2-(dimethylamino)ethyl]-2-oxo-4-pyridinyl]-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-ethylurea (PubChem CID 72713521) has the molecular formula C23H30N6O4S and a molecular weight of 486.60 g/mol. Its IUPAC name is 1-[6-[1-[2-(dimethylamino)ethyl]-2-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-(dimethylamino)ethyl]-2-oxo-4-pyridinyl]-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-ethylurea
PubChem CID72713521
Molecular FormulaC23H30N6O4S
Molecular Weight486.60 g/mol
Exact Mass486.20
IUPAC Name1-[6-[1-[2-(dimethylamino)ethyl]-2-oxo-4-pyridinyl]-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2cc(-c3ccn(CCN(C)C)c(=O)c3)c(OCC3CCOC3)nc2s1
InChIInChI=1S/C23H30N6O4S/c1-4-24-22(31)27-23-25-18-12-17(16-5-7-29(19(30)11-16)9-8-28(2)3)20(26-21(18)34-23)33-14-15-6-10-32-13-15/h5,7,11-12,15H,4,6,8-10,13-14H2,1-3H3,(H2,24,25,27,31)
InChIKeyYPGJWNXHPOQFMA-UHFFFAOYSA-N
XLogP2.64
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.60
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-(dimethylamino)ethyl]-2-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-(dimethylamino)ethyl]-2-oxo-4-pyridinyl]-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-ethylurea (CID 72713521) is 1-[6-[1-[2-(dimethylamino)ethyl]-2-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-(dimethylamino)ethyl]-2-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-(dimethylamino)ethyl]-2-oxo-4-pyridinyl]-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-ethylurea is CCNC(=O)Nc1nc2cc(-c3ccn(CCN(C)C)c(=O)c3)c(OCC3CCOC3)nc2s1.
What is the InChIKey of 1-[6-[1-[2-(dimethylamino)ethyl]-2-oxo-4-pyridinyl]-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-ethylurea?
The InChIKey is YPGJWNXHPOQFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O4S/c1-4-24-22(31)27-23-25-18-12-17(16-5-7-29(19(30)11-16)9-8-28(2)3)20(26-21(18)34-23)33-14-15-6-10-32-13-15/h5,7,11-12,15H,4,6,8-10,13-14H2,1-3H3,(H2,24,25,27,31).
What are the key properties of 1-[6-[1-[2-(dimethylamino)ethyl]-2-oxo-4-pyridinyl]-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-ethylurea?
1-[6-[1-[2-(dimethylamino)ethyl]-2-oxo-4-pyridinyl]-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-ethylurea has a molecular weight of 486.60 g/mol, XLogP of 2.64, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[1-[2-(dimethylamino)ethyl]-2-oxo-4-pyridinyl]-5-(oxolan-3-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-ethylurea is sourced from PubChem (CID 72713521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).