5-butyl-2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine

C18H20N2S — CID 71712729

IUPAC5-butyl-2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine
SMILESCCCCN1CCc2nc(C#Cc3ccccc3)sc2C1
InChIInChI=1S/C18H20N2S/c1-2-3-12-20-13-11-16-17(14-20)21-18(19-16)10-9-15-7-5-4-6-8-15/h4-8H,2-3,11-14H2,1H3
InChIKeySTUYYHSINKTBAG-UHFFFAOYSA-N
MW296.44 g/mol
LogP3.70
Rot. Bonds3

About 5-butyl-2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine

5-butyl-2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine (PubChem CID 71712729) has the molecular formula C18H20N2S and a molecular weight of 296.44 g/mol. Its IUPAC name is 5-butyl-2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine.

Molecular Properties

Compound Name5-butyl-2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine
PubChem CID71712729
Molecular FormulaC18H20N2S
Molecular Weight296.44 g/mol
Exact Mass296.13
IUPAC Name5-butyl-2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine
SMILESCCCCN1CCc2nc(C#Cc3ccccc3)sc2C1
InChIInChI=1S/C18H20N2S/c1-2-3-12-20-13-11-16-17(14-20)21-18(19-16)10-9-15-7-5-4-6-8-15/h4-8H,2-3,11-14H2,1H3
InChIKeySTUYYHSINKTBAG-UHFFFAOYSA-N
XLogP3.70
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine?
The IUPAC name of 5-butyl-2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine (CID 71712729) is 5-butyl-2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine.
What is the SMILES notation for 5-butyl-2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine?
The canonical SMILES for 5-butyl-2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine is CCCCN1CCc2nc(C#Cc3ccccc3)sc2C1.
What is the InChIKey of 5-butyl-2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine?
The InChIKey is STUYYHSINKTBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2S/c1-2-3-12-20-13-11-16-17(14-20)21-18(19-16)10-9-15-7-5-4-6-8-15/h4-8H,2-3,11-14H2,1H3.
What are the key properties of 5-butyl-2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine?
5-butyl-2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine has a molecular weight of 296.44 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine is sourced from PubChem (CID 71712729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).