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

C22H15N3OS — CID 71713464

IUPAC3-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCc3nc(C#Cc4ccccc4)sc3C2)c1
InChIInChI=1S/C22H15N3OS/c23-14-17-7-4-8-18(13-17)22(26)25-12-11-19-20(15-25)27-21(24-19)10-9-16-5-2-1-3-6-16/h1-8,13H,11-12,15H2
InChIKeyXSPHDAGQCCKCGZ-UHFFFAOYSA-N
MW369.45 g/mol
LogP3.61
Rot. Bonds1

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

3-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbonyl]benzonitrile (PubChem CID 71713464) has the molecular formula C22H15N3OS and a molecular weight of 369.45 g/mol. Its IUPAC name is 3-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbonyl]benzonitrile
PubChem CID71713464
Molecular FormulaC22H15N3OS
Molecular Weight369.45 g/mol
Exact Mass369.09
IUPAC Name3-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCc3nc(C#Cc4ccccc4)sc3C2)c1
InChIInChI=1S/C22H15N3OS/c23-14-17-7-4-8-18(13-17)22(26)25-12-11-19-20(15-25)27-21(24-19)10-9-16-5-2-1-3-6-16/h1-8,13H,11-12,15H2
InChIKeyXSPHDAGQCCKCGZ-UHFFFAOYSA-N
XLogP3.61
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbonyl]benzonitrile with MolForge

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Related Compounds

5-Methyl-2-(2-phenylethynyl)-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 53246020
US11608337, Example 38
CID 132085772
1-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanone
CID 71712877
1-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]propan-1-one
CID 71712878
cyclopropyl-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone
CID 71712879
(2-methylcyclopropyl)-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone
CID 71712880
cyclobutyl-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone
CID 71712882
(3-methylcyclobutyl)-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone
CID 71712883
cyclopentyl-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone
CID 71713022
cyclohexyl-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone
CID 71713171
(4,4-difluorocyclohexyl)-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone
CID 71713172
(4-methylcyclohexyl)-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone
CID 71713173

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbonyl]benzonitrile?
The IUPAC name of 3-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbonyl]benzonitrile (CID 71713464) is 3-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbonyl]benzonitrile.
What is the SMILES notation for 3-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbonyl]benzonitrile?
The canonical SMILES for 3-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbonyl]benzonitrile is N#Cc1cccc(C(=O)N2CCc3nc(C#Cc4ccccc4)sc3C2)c1.
What is the InChIKey of 3-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbonyl]benzonitrile?
The InChIKey is XSPHDAGQCCKCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3OS/c23-14-17-7-4-8-18(13-17)22(26)25-12-11-19-20(15-25)27-21(24-19)10-9-16-5-2-1-3-6-16/h1-8,13H,11-12,15H2.
What are the key properties of 3-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbonyl]benzonitrile?
3-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbonyl]benzonitrile has a molecular weight of 369.45 g/mol, XLogP of 3.61, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carbonyl]benzonitrile is sourced from PubChem (CID 71713464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).