1-[5-(2-morpholin-4-ium-4-ylethoxy)-6-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-enylurea

C21H25N6O3S+ — CID 78225506

IUPAC1-[5-(2-morpholin-4-ium-4-ylethoxy)-6-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-enylurea
SMILESC=CCNC(=O)Nc1nc2cc(-c3cccnc3)c(OCC[NH+]3CCOCC3)nc2s1
InChIInChI=1S/C21H24N6O3S/c1-2-5-23-20(28)26-21-24-17-13-16(15-4-3-6-22-14-15)18(25-19(17)31-21)30-12-9-27-7-10-29-11-8-27/h2-4,6,13-14H,1,5,7-12H2,(H2,23,24,26,28)/p+1
InChIKeyAQPJGKCFASTZAW-UHFFFAOYSA-O
MW441.54 g/mol
LogP1.35
Rot. Bonds8

About 1-[5-(2-morpholin-4-ium-4-ylethoxy)-6-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-enylurea

1-[5-(2-morpholin-4-ium-4-ylethoxy)-6-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-enylurea (PubChem CID 78225506) has the molecular formula C21H25N6O3S+ and a molecular weight of 441.54 g/mol. Its IUPAC name is 1-[5-(2-morpholin-4-ium-4-ylethoxy)-6-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-enylurea.

Molecular Properties

Compound Name1-[5-(2-morpholin-4-ium-4-ylethoxy)-6-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-enylurea
PubChem CID78225506
Molecular FormulaC21H25N6O3S+
Molecular Weight441.54 g/mol
Exact Mass441.17
IUPAC Name1-[5-(2-morpholin-4-ium-4-ylethoxy)-6-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-enylurea
SMILESC=CCNC(=O)Nc1nc2cc(-c3cccnc3)c(OCC[NH+]3CCOCC3)nc2s1
InChIInChI=1S/C21H24N6O3S/c1-2-5-23-20(28)26-21-24-17-13-16(15-4-3-6-22-14-15)18(25-19(17)31-21)30-12-9-27-7-10-29-11-8-27/h2-4,6,13-14H,1,5,7-12H2,(H2,23,24,26,28)/p+1
InChIKeyAQPJGKCFASTZAW-UHFFFAOYSA-O
XLogP1.35
TPSA102.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-morpholin-4-ium-4-ylethoxy)-6-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-enylurea?
The IUPAC name of 1-[5-(2-morpholin-4-ium-4-ylethoxy)-6-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-enylurea (CID 78225506) is 1-[5-(2-morpholin-4-ium-4-ylethoxy)-6-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-enylurea.
What is the SMILES notation for 1-[5-(2-morpholin-4-ium-4-ylethoxy)-6-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-enylurea?
The canonical SMILES for 1-[5-(2-morpholin-4-ium-4-ylethoxy)-6-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-enylurea is C=CCNC(=O)Nc1nc2cc(-c3cccnc3)c(OCC[NH+]3CCOCC3)nc2s1.
What is the InChIKey of 1-[5-(2-morpholin-4-ium-4-ylethoxy)-6-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-enylurea?
The InChIKey is AQPJGKCFASTZAW-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24N6O3S/c1-2-5-23-20(28)26-21-24-17-13-16(15-4-3-6-22-14-15)18(25-19(17)31-21)30-12-9-27-7-10-29-11-8-27/h2-4,6,13-14H,1,5,7-12H2,(H2,23,24,26,28)/p+1.
What are the key properties of 1-[5-(2-morpholin-4-ium-4-ylethoxy)-6-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-enylurea?
1-[5-(2-morpholin-4-ium-4-ylethoxy)-6-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-enylurea has a molecular weight of 441.54 g/mol, XLogP of 1.35, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-morpholin-4-ium-4-ylethoxy)-6-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-enylurea is sourced from PubChem (CID 78225506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).