5-tert-butyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazolidin-2-one

C20H20N2O2 — CID 53493356

IUPAC5-tert-butyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazolidin-2-one
SMILESCC(C)(C)C1CN(c2ccc(C#Cc3ccccc3)cn2)C(=O)O1
InChIInChI=1S/C20H20N2O2/c1-20(2,3)17-14-22(19(23)24-17)18-12-11-16(13-21-18)10-9-15-7-5-4-6-8-15/h4-8,11-13,17H,14H2,1-3H3
InChIKeyNYSIDYLITOVDQF-UHFFFAOYSA-N
MW320.39 g/mol
LogP3.85
Rot. Bonds1

About 5-tert-butyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazolidin-2-one

5-tert-butyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazolidin-2-one (PubChem CID 53493356) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 5-tert-butyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name5-tert-butyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazolidin-2-one
PubChem CID53493356
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name5-tert-butyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazolidin-2-one
SMILESCC(C)(C)C1CN(c2ccc(C#Cc3ccccc3)cn2)C(=O)O1
InChIInChI=1S/C20H20N2O2/c1-20(2,3)17-14-22(19(23)24-17)18-12-11-16(13-21-18)10-9-15-7-5-4-6-8-15/h4-8,11-13,17H,14H2,1-3H3
InChIKeyNYSIDYLITOVDQF-UHFFFAOYSA-N
XLogP3.85
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-tert-butyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazolidin-2-one?
The IUPAC name of 5-tert-butyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazolidin-2-one (CID 53493356) is 5-tert-butyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 5-tert-butyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 5-tert-butyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazolidin-2-one is CC(C)(C)C1CN(c2ccc(C#Cc3ccccc3)cn2)C(=O)O1.
What is the InChIKey of 5-tert-butyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazolidin-2-one?
The InChIKey is NYSIDYLITOVDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-20(2,3)17-14-22(19(23)24-17)18-12-11-16(13-21-18)10-9-15-7-5-4-6-8-15/h4-8,11-13,17H,14H2,1-3H3.
What are the key properties of 5-tert-butyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazolidin-2-one?
5-tert-butyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazolidin-2-one has a molecular weight of 320.39 g/mol, XLogP of 3.85, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 53493356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).