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

C20H15N3O3 — CID 69282124

IUPAC(4S,5R)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[3-(2-phenylethynyl)phenyl]-1,3-oxazolidin-2-one
SMILESCc1noc([C@@H]2OC(=O)N[C@H]2c2cccc(C#Cc3ccccc3)c2)n1
InChIInChI=1S/C20H15N3O3/c1-13-21-19(26-23-13)18-17(22-20(24)25-18)16-9-5-8-15(12-16)11-10-14-6-3-2-4-7-14/h2-9,12,17-18H,1H3,(H,22,24)/t17-,18+/m0/s1
InChIKeyNUEWFMKSKAWYBM-ZWKOTPCHSA-N
MW345.36 g/mol
LogP3.30
Rot. Bonds2

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

(4S,5R)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[3-(2-phenylethynyl)phenyl]-1,3-oxazolidin-2-one (PubChem CID 69282124) has the molecular formula C20H15N3O3 and a molecular weight of 345.36 g/mol. Its IUPAC name is (4S,5R)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[3-(2-phenylethynyl)phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[3-(2-phenylethynyl)phenyl]-1,3-oxazolidin-2-one
PubChem CID69282124
Molecular FormulaC20H15N3O3
Molecular Weight345.36 g/mol
Exact Mass345.11
IUPAC Name(4S,5R)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[3-(2-phenylethynyl)phenyl]-1,3-oxazolidin-2-one
SMILESCc1noc([C@@H]2OC(=O)N[C@H]2c2cccc(C#Cc3ccccc3)c2)n1
InChIInChI=1S/C20H15N3O3/c1-13-21-19(26-23-13)18-17(22-20(24)25-18)16-9-5-8-15(12-16)11-10-14-6-3-2-4-7-14/h2-9,12,17-18H,1H3,(H,22,24)/t17-,18+/m0/s1
InChIKeyNUEWFMKSKAWYBM-ZWKOTPCHSA-N
XLogP3.30
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 53.30
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,5R)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[3-(2-phenylethynyl)phenyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[3-(2-phenylethynyl)phenyl]-1,3-oxazolidin-2-one (CID 69282124) is (4S,5R)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[3-(2-phenylethynyl)phenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[3-(2-phenylethynyl)phenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[3-(2-phenylethynyl)phenyl]-1,3-oxazolidin-2-one is Cc1noc([C@@H]2OC(=O)N[C@H]2c2cccc(C#Cc3ccccc3)c2)n1.
What is the InChIKey of (4S,5R)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[3-(2-phenylethynyl)phenyl]-1,3-oxazolidin-2-one?
The InChIKey is NUEWFMKSKAWYBM-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H15N3O3/c1-13-21-19(26-23-13)18-17(22-20(24)25-18)16-9-5-8-15(12-16)11-10-14-6-3-2-4-7-14/h2-9,12,17-18H,1H3,(H,22,24)/t17-,18+/m0/s1.
What are the key properties of (4S,5R)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[3-(2-phenylethynyl)phenyl]-1,3-oxazolidin-2-one?
(4S,5R)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[3-(2-phenylethynyl)phenyl]-1,3-oxazolidin-2-one has a molecular weight of 345.36 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[3-(2-phenylethynyl)phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 69282124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).