2-(2-phenylethynyl)-3-(1-piperidin-2-ylethyl)-1,3-thiazolidin-4-one

C18H22N2OS — CID 87830558

IUPAC2-(2-phenylethynyl)-3-(1-piperidin-2-ylethyl)-1,3-thiazolidin-4-one
SMILESCC(C1CCCCN1)N1C(=O)CSC1C#Cc1ccccc1
InChIInChI=1S/C18H22N2OS/c1-14(16-9-5-6-12-19-16)20-17(21)13-22-18(20)11-10-15-7-3-2-4-8-15/h2-4,7-8,14,16,18-19H,5-6,9,12-13H2,1H3
InChIKeyPQOXDXQVAZXIOD-UHFFFAOYSA-N
MW314.45 g/mol
LogP2.47
Rot. Bonds2

About 2-(2-phenylethynyl)-3-(1-piperidin-2-ylethyl)-1,3-thiazolidin-4-one

2-(2-phenylethynyl)-3-(1-piperidin-2-ylethyl)-1,3-thiazolidin-4-one (PubChem CID 87830558) has the molecular formula C18H22N2OS and a molecular weight of 314.45 g/mol. Its IUPAC name is 2-(2-phenylethynyl)-3-(1-piperidin-2-ylethyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-(2-phenylethynyl)-3-(1-piperidin-2-ylethyl)-1,3-thiazolidin-4-one
PubChem CID87830558
Molecular FormulaC18H22N2OS
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC Name2-(2-phenylethynyl)-3-(1-piperidin-2-ylethyl)-1,3-thiazolidin-4-one
SMILESCC(C1CCCCN1)N1C(=O)CSC1C#Cc1ccccc1
InChIInChI=1S/C18H22N2OS/c1-14(16-9-5-6-12-19-16)20-17(21)13-22-18(20)11-10-15-7-3-2-4-8-15/h2-4,7-8,14,16,18-19H,5-6,9,12-13H2,1H3
InChIKeyPQOXDXQVAZXIOD-UHFFFAOYSA-N
XLogP2.47
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 52.47
H-Bond Donors ≤ 51
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 2-(2-phenylethynyl)-3-(1-piperidin-2-ylethyl)-1,3-thiazolidin-4-one?
The IUPAC name of 2-(2-phenylethynyl)-3-(1-piperidin-2-ylethyl)-1,3-thiazolidin-4-one (CID 87830558) is 2-(2-phenylethynyl)-3-(1-piperidin-2-ylethyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-(2-phenylethynyl)-3-(1-piperidin-2-ylethyl)-1,3-thiazolidin-4-one?
The canonical SMILES for 2-(2-phenylethynyl)-3-(1-piperidin-2-ylethyl)-1,3-thiazolidin-4-one is CC(C1CCCCN1)N1C(=O)CSC1C#Cc1ccccc1.
What is the InChIKey of 2-(2-phenylethynyl)-3-(1-piperidin-2-ylethyl)-1,3-thiazolidin-4-one?
The InChIKey is PQOXDXQVAZXIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2OS/c1-14(16-9-5-6-12-19-16)20-17(21)13-22-18(20)11-10-15-7-3-2-4-8-15/h2-4,7-8,14,16,18-19H,5-6,9,12-13H2,1H3.
What are the key properties of 2-(2-phenylethynyl)-3-(1-piperidin-2-ylethyl)-1,3-thiazolidin-4-one?
2-(2-phenylethynyl)-3-(1-piperidin-2-ylethyl)-1,3-thiazolidin-4-one has a molecular weight of 314.45 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylethynyl)-3-(1-piperidin-2-ylethyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 87830558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).