(4S,5S)-4-[5-(2-phenylethynyl)-3-pyridinyl]-5-pyridazin-4-yl-1,3-oxazolidin-2-one

C20H14N4O2 — CID 69084413

IUPAC(4S,5S)-4-[5-(2-phenylethynyl)-3-pyridinyl]-5-pyridazin-4-yl-1,3-oxazolidin-2-one
SMILESO=C1N[C@@H](c2cncc(C#Cc3ccccc3)c2)[C@H](c2ccnnc2)O1
InChIInChI=1S/C20H14N4O2/c25-20-24-18(19(26-20)16-8-9-22-23-13-16)17-10-15(11-21-12-17)7-6-14-4-2-1-3-5-14/h1-5,8-13,18-19H,(H,24,25)/t18-,19-/m0/s1
InChIKeySRFPOHMMTGLSEW-OALUTQOASA-N
MW342.36 g/mol
LogP2.79
Rot. Bonds2

About (4S,5S)-4-[5-(2-phenylethynyl)-3-pyridinyl]-5-pyridazin-4-yl-1,3-oxazolidin-2-one

(4S,5S)-4-[5-(2-phenylethynyl)-3-pyridinyl]-5-pyridazin-4-yl-1,3-oxazolidin-2-one (PubChem CID 69084413) has the molecular formula C20H14N4O2 and a molecular weight of 342.36 g/mol. Its IUPAC name is (4S,5S)-4-[5-(2-phenylethynyl)-3-pyridinyl]-5-pyridazin-4-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5S)-4-[5-(2-phenylethynyl)-3-pyridinyl]-5-pyridazin-4-yl-1,3-oxazolidin-2-one
PubChem CID69084413
Molecular FormulaC20H14N4O2
Molecular Weight342.36 g/mol
Exact Mass342.11
IUPAC Name(4S,5S)-4-[5-(2-phenylethynyl)-3-pyridinyl]-5-pyridazin-4-yl-1,3-oxazolidin-2-one
SMILESO=C1N[C@@H](c2cncc(C#Cc3ccccc3)c2)[C@H](c2ccnnc2)O1
InChIInChI=1S/C20H14N4O2/c25-20-24-18(19(26-20)16-8-9-22-23-13-16)17-10-15(11-21-12-17)7-6-14-4-2-1-3-5-14/h1-5,8-13,18-19H,(H,24,25)/t18-,19-/m0/s1
InChIKeySRFPOHMMTGLSEW-OALUTQOASA-N
XLogP2.79
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (4S,5S)-4-[5-(2-phenylethynyl)-3-pyridinyl]-5-pyridazin-4-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5S)-4-[5-(2-phenylethynyl)-3-pyridinyl]-5-pyridazin-4-yl-1,3-oxazolidin-2-one (CID 69084413) is (4S,5S)-4-[5-(2-phenylethynyl)-3-pyridinyl]-5-pyridazin-4-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5S)-4-[5-(2-phenylethynyl)-3-pyridinyl]-5-pyridazin-4-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5S)-4-[5-(2-phenylethynyl)-3-pyridinyl]-5-pyridazin-4-yl-1,3-oxazolidin-2-one is O=C1N[C@@H](c2cncc(C#Cc3ccccc3)c2)[C@H](c2ccnnc2)O1.
What is the InChIKey of (4S,5S)-4-[5-(2-phenylethynyl)-3-pyridinyl]-5-pyridazin-4-yl-1,3-oxazolidin-2-one?
The InChIKey is SRFPOHMMTGLSEW-OALUTQOASA-N. The full InChI is InChI=1S/C20H14N4O2/c25-20-24-18(19(26-20)16-8-9-22-23-13-16)17-10-15(11-21-12-17)7-6-14-4-2-1-3-5-14/h1-5,8-13,18-19H,(H,24,25)/t18-,19-/m0/s1.
What are the key properties of (4S,5S)-4-[5-(2-phenylethynyl)-3-pyridinyl]-5-pyridazin-4-yl-1,3-oxazolidin-2-one?
(4S,5S)-4-[5-(2-phenylethynyl)-3-pyridinyl]-5-pyridazin-4-yl-1,3-oxazolidin-2-one has a molecular weight of 342.36 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-[5-(2-phenylethynyl)-3-pyridinyl]-5-pyridazin-4-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 69084413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).