(4R,5S)-4-[3-(2-phenylethynyl)phenyl]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3-oxazolidin-2-one

C24H16N4O3 — CID 69282171

IUPAC(4R,5S)-4-[3-(2-phenylethynyl)phenyl]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3-oxazolidin-2-one
SMILESO=C1N[C@H](c2cccc(C#Cc3ccccc3)c2)[C@@H](c2nc(-c3cccnc3)no2)O1
InChIInChI=1S/C24H16N4O3/c29-24-26-20(18-9-4-8-17(14-18)12-11-16-6-2-1-3-7-16)21(30-24)23-27-22(28-31-23)19-10-5-13-25-15-19/h1-10,13-15,20-21H,(H,26,29)/t20-,21+/m1/s1
InChIKeyNRCWYJZKFKYUCQ-RTWAWAEBSA-N
MW408.42 g/mol
LogP4.05
Rot. Bonds3

About (4R,5S)-4-[3-(2-phenylethynyl)phenyl]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3-oxazolidin-2-one

(4R,5S)-4-[3-(2-phenylethynyl)phenyl]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3-oxazolidin-2-one (PubChem CID 69282171) has the molecular formula C24H16N4O3 and a molecular weight of 408.42 g/mol. Its IUPAC name is (4R,5S)-4-[3-(2-phenylethynyl)phenyl]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-4-[3-(2-phenylethynyl)phenyl]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3-oxazolidin-2-one
PubChem CID69282171
Molecular FormulaC24H16N4O3
Molecular Weight408.42 g/mol
Exact Mass408.12
IUPAC Name(4R,5S)-4-[3-(2-phenylethynyl)phenyl]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3-oxazolidin-2-one
SMILESO=C1N[C@H](c2cccc(C#Cc3ccccc3)c2)[C@@H](c2nc(-c3cccnc3)no2)O1
InChIInChI=1S/C24H16N4O3/c29-24-26-20(18-9-4-8-17(14-18)12-11-16-6-2-1-3-7-16)21(30-24)23-27-22(28-31-23)19-10-5-13-25-15-19/h1-10,13-15,20-21H,(H,26,29)/t20-,21+/m1/s1
InChIKeyNRCWYJZKFKYUCQ-RTWAWAEBSA-N
XLogP4.05
TPSA90.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4R,5R)-4-[3-(2-phenylethynyl)phenyl]-5-pyridin-3-yl-1,3-oxazolidin-2-one
CID 69081724
4-[3-(2-phenylethynyl)phenyl]-5-pyridin-3-yl-1,3-oxazolidin-2-one
CID 69081725
(4S,5R)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[3-(2-phenylethynyl)phenyl]-1,3-oxazolidin-2-one
CID 69282124
(4S,5R)-4-(3-phenylphenyl)-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-1,3-oxazolidin-2-one
CID 70958316
(4S,5S)-5-(3,4-dimethylphenyl)-4-[3-(2-phenylethynyl)phenyl]-1,3-oxazolidin-2-one
CID 69282051
(4S,5R)-4-[3-[2-(3-methylcyclohexa-1,5-dien-1-yl)ethynyl]phenyl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3-oxazolidin-2-one
CID 163526660
(4S,5S)-4-[5-(2-phenylethynyl)-3-pyridinyl]-5-pyridazin-4-yl-1,3-oxazolidin-2-one
CID 69084413
(4R,5R)-5-(3-fluorophenyl)-4-[2-(2-phenylethynyl)-4-pyridinyl]-1,3-oxazolidin-2-one
CID 69094349
(4R,5R)-5-phenyl-4-(5-phenyl-3-pyridinyl)-1,3-oxazolidin-2-one
CID 69282088
3-pyridin-3-yl-5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 94917646
(4R,5R)-5-(2-methoxyphenyl)-4-[5-(2-phenylethynyl)-3-pyridinyl]-1,3-oxazolidin-2-one;(4R,5S)-5-(2-methoxyphenyl)-4-[5-(2-phenylethynyl)-3-pyridinyl]-1,3-oxazolidin-2-one;(4S,5R)-5-(2-methoxyphenyl)-4-[5-(2-phenylethynyl)-3-pyridinyl]-1,3-oxazolidin-2-one;(4S,5S)-5-(2-methoxyphenyl)-4-[5-(2-phenylethynyl)-3-pyridinyl]-1,3-oxazolidin-2-one
CID 158511546
5-(3-fluorophenyl)-4-[2-(2-phenylethynyl)pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 77406667

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-[3-(2-phenylethynyl)phenyl]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3-oxazolidin-2-one?
The IUPAC name of (4R,5S)-4-[3-(2-phenylethynyl)phenyl]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3-oxazolidin-2-one (CID 69282171) is (4R,5S)-4-[3-(2-phenylethynyl)phenyl]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R,5S)-4-[3-(2-phenylethynyl)phenyl]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3-oxazolidin-2-one?
The canonical SMILES for (4R,5S)-4-[3-(2-phenylethynyl)phenyl]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3-oxazolidin-2-one is O=C1N[C@H](c2cccc(C#Cc3ccccc3)c2)[C@@H](c2nc(-c3cccnc3)no2)O1.
What is the InChIKey of (4R,5S)-4-[3-(2-phenylethynyl)phenyl]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3-oxazolidin-2-one?
The InChIKey is NRCWYJZKFKYUCQ-RTWAWAEBSA-N. The full InChI is InChI=1S/C24H16N4O3/c29-24-26-20(18-9-4-8-17(14-18)12-11-16-6-2-1-3-7-16)21(30-24)23-27-22(28-31-23)19-10-5-13-25-15-19/h1-10,13-15,20-21H,(H,26,29)/t20-,21+/m1/s1.
What are the key properties of (4R,5S)-4-[3-(2-phenylethynyl)phenyl]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3-oxazolidin-2-one?
(4R,5S)-4-[3-(2-phenylethynyl)phenyl]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3-oxazolidin-2-one has a molecular weight of 408.42 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-[3-(2-phenylethynyl)phenyl]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 69282171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).