2-(oxan-4-yl)-1-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanone

C21H22N2O2S — CID 71713322

IUPAC2-(oxan-4-yl)-1-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanone
SMILESO=C(CC1CCOCC1)N1CCc2nc(C#Cc3ccccc3)sc2C1
InChIInChI=1S/C21H22N2O2S/c24-21(14-17-9-12-25-13-10-17)23-11-8-18-19(15-23)26-20(22-18)7-6-16-4-2-1-3-5-16/h1-5,17H,8-15H2
InChIKeyJBDNMFRYSAWNNE-UHFFFAOYSA-N
MW366.49 g/mol
LogP3.24
Rot. Bonds2

About 2-(oxan-4-yl)-1-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanone

2-(oxan-4-yl)-1-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanone (PubChem CID 71713322) has the molecular formula C21H22N2O2S and a molecular weight of 366.49 g/mol. Its IUPAC name is 2-(oxan-4-yl)-1-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name2-(oxan-4-yl)-1-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanone
PubChem CID71713322
Molecular FormulaC21H22N2O2S
Molecular Weight366.49 g/mol
Exact Mass366.14
IUPAC Name2-(oxan-4-yl)-1-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanone
SMILESO=C(CC1CCOCC1)N1CCc2nc(C#Cc3ccccc3)sc2C1
InChIInChI=1S/C21H22N2O2S/c24-21(14-17-9-12-25-13-10-17)23-11-8-18-19(15-23)26-20(22-18)7-6-16-4-2-1-3-5-16/h1-5,17H,8-15H2
InChIKeyJBDNMFRYSAWNNE-UHFFFAOYSA-N
XLogP3.24
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cyclobutyl-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone
CID 71712882
(3,3-difluoropyrrolidin-1-yl)-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]methanone
CID 71713767
4-[[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]sulfonyl]morpholine
CID 71713762
1-(2-bromo-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-cyclopentylethanone
CID 170947205
N-[5-(2-cyclopropylacetyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]methanesulfonamide
CID 128524025
N-[5-(2-phenylacetyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclopropanecarboxamide
CID 90525591
N-[5-(3,3-diphenylpropanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclopropanecarboxamide
CID 90525605
N-[5-(4-phenylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclopropanecarboxamide
CID 90525604
1-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-phenylethanone
CID 59128876
1-[5-(2-cyclohexylacetyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-cyclopentylurea
CID 90529300
N-[5-(2-phenoxyacetyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetamide
CID 90525102
1-[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-2-phenylethanone
CID 170947171

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yl)-1-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanone?
The IUPAC name of 2-(oxan-4-yl)-1-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanone (CID 71713322) is 2-(oxan-4-yl)-1-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 2-(oxan-4-yl)-1-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanone?
The canonical SMILES for 2-(oxan-4-yl)-1-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanone is O=C(CC1CCOCC1)N1CCc2nc(C#Cc3ccccc3)sc2C1.
What is the InChIKey of 2-(oxan-4-yl)-1-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanone?
The InChIKey is JBDNMFRYSAWNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S/c24-21(14-17-9-12-25-13-10-17)23-11-8-18-19(15-23)26-20(22-18)7-6-16-4-2-1-3-5-16/h1-5,17H,8-15H2.
What are the key properties of 2-(oxan-4-yl)-1-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanone?
2-(oxan-4-yl)-1-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanone has a molecular weight of 366.49 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yl)-1-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 71713322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).