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

C17H16N2OS — CID 71712878

IUPAC1-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]propan-1-one
SMILESCCC(=O)N1CCc2nc(C#Cc3ccccc3)sc2C1
InChIInChI=1S/C17H16N2OS/c1-2-17(20)19-11-10-14-15(12-19)21-16(18-14)9-8-13-6-4-3-5-7-13/h3-7H,2,10-12H2,1H3
InChIKeyISCNXTNBTKEYRY-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.84
Rot. Bonds1

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

1-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]propan-1-one (PubChem CID 71712878) has the molecular formula C17H16N2OS and a molecular weight of 296.39 g/mol. Its IUPAC name is 1-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]propan-1-one
PubChem CID71712878
Molecular FormulaC17H16N2OS
Molecular Weight296.39 g/mol
Exact Mass296.10
IUPAC Name1-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]propan-1-one
SMILESCCC(=O)N1CCc2nc(C#Cc3ccccc3)sc2C1
InChIInChI=1S/C17H16N2OS/c1-2-17(20)19-11-10-14-15(12-19)21-16(18-14)9-8-13-6-4-3-5-7-13/h3-7H,2,10-12H2,1H3
InChIKeyISCNXTNBTKEYRY-UHFFFAOYSA-N
XLogP2.84
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.84
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 1-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]propan-1-one?
The IUPAC name of 1-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]propan-1-one (CID 71712878) is 1-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]propan-1-one.
What is the SMILES notation for 1-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]propan-1-one?
The canonical SMILES for 1-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]propan-1-one is CCC(=O)N1CCc2nc(C#Cc3ccccc3)sc2C1.
What is the InChIKey of 1-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]propan-1-one?
The InChIKey is ISCNXTNBTKEYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS/c1-2-17(20)19-11-10-14-15(12-19)21-16(18-14)9-8-13-6-4-3-5-7-13/h3-7H,2,10-12H2,1H3.
What are the key properties of 1-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]propan-1-one?
1-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]propan-1-one has a molecular weight of 296.39 g/mol, XLogP of 2.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-phenylethynyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]propan-1-one is sourced from PubChem (CID 71712878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).