1-[4-(3-methylbutyl)-5-oxo-6-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-enylurea

C20H23N5O2S — CID 71816193

IUPAC1-[4-(3-methylbutyl)-5-oxo-6-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-enylurea
SMILESC=CCNC(=O)Nc1nc2cc(-c3cccnc3)c(=O)n(CCC(C)C)c2s1
InChIInChI=1S/C20H23N5O2S/c1-4-8-22-19(27)24-20-23-16-11-15(14-6-5-9-21-12-14)17(26)25(18(16)28-20)10-7-13(2)3/h4-6,9,11-13H,1,7-8,10H2,2-3H3,(H2,22,23,24,27)
InChIKeyHDSYKPYXRVXIRI-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.87
Rot. Bonds7

About 1-[4-(3-methylbutyl)-5-oxo-6-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-enylurea

1-[4-(3-methylbutyl)-5-oxo-6-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-enylurea (PubChem CID 71816193) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is 1-[4-(3-methylbutyl)-5-oxo-6-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-enylurea.

Molecular Properties

Compound Name1-[4-(3-methylbutyl)-5-oxo-6-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-enylurea
PubChem CID71816193
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC Name1-[4-(3-methylbutyl)-5-oxo-6-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-enylurea
SMILESC=CCNC(=O)Nc1nc2cc(-c3cccnc3)c(=O)n(CCC(C)C)c2s1
InChIInChI=1S/C20H23N5O2S/c1-4-8-22-19(27)24-20-23-16-11-15(14-6-5-9-21-12-14)17(26)25(18(16)28-20)10-7-13(2)3/h4-6,9,11-13H,1,7-8,10H2,2-3H3,(H2,22,23,24,27)
InChIKeyHDSYKPYXRVXIRI-UHFFFAOYSA-N
XLogP3.87
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[4-(3-methylbutyl)-5-oxo-6-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-enylurea?
The IUPAC name of 1-[4-(3-methylbutyl)-5-oxo-6-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-enylurea (CID 71816193) is 1-[4-(3-methylbutyl)-5-oxo-6-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-enylurea.
What is the SMILES notation for 1-[4-(3-methylbutyl)-5-oxo-6-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-enylurea?
The canonical SMILES for 1-[4-(3-methylbutyl)-5-oxo-6-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-enylurea is C=CCNC(=O)Nc1nc2cc(-c3cccnc3)c(=O)n(CCC(C)C)c2s1.
What is the InChIKey of 1-[4-(3-methylbutyl)-5-oxo-6-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-enylurea?
The InChIKey is HDSYKPYXRVXIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S/c1-4-8-22-19(27)24-20-23-16-11-15(14-6-5-9-21-12-14)17(26)25(18(16)28-20)10-7-13(2)3/h4-6,9,11-13H,1,7-8,10H2,2-3H3,(H2,22,23,24,27).
What are the key properties of 1-[4-(3-methylbutyl)-5-oxo-6-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-enylurea?
1-[4-(3-methylbutyl)-5-oxo-6-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-enylurea has a molecular weight of 397.50 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methylbutyl)-5-oxo-6-pyridin-3-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-enylurea is sourced from PubChem (CID 71816193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).