4,5-diphenyl-2-(pyridin-4-ylmethylsulfanyl)-1,3-oxazole

C21H16N2OS — CID 27162221

IUPAC4,5-diphenyl-2-(pyridin-4-ylmethylsulfanyl)-1,3-oxazole
SMILESc1ccc(-c2nc(SCc3ccncc3)oc2-c2ccccc2)cc1
InChIInChI=1S/C21H16N2OS/c1-3-7-17(8-4-1)19-20(18-9-5-2-6-10-18)24-21(23-19)25-15-16-11-13-22-14-12-16/h1-14H,15H2
InChIKeyNNPQGVXERCCLIK-UHFFFAOYSA-N
MW344.44 g/mol
LogP5.70
Rot. Bonds5

About 4,5-diphenyl-2-(pyridin-4-ylmethylsulfanyl)-1,3-oxazole

4,5-diphenyl-2-(pyridin-4-ylmethylsulfanyl)-1,3-oxazole (PubChem CID 27162221) has the molecular formula C21H16N2OS and a molecular weight of 344.44 g/mol. Its IUPAC name is 4,5-diphenyl-2-(pyridin-4-ylmethylsulfanyl)-1,3-oxazole.

Molecular Properties

Compound Name4,5-diphenyl-2-(pyridin-4-ylmethylsulfanyl)-1,3-oxazole
PubChem CID27162221
Molecular FormulaC21H16N2OS
Molecular Weight344.44 g/mol
Exact Mass344.10
IUPAC Name4,5-diphenyl-2-(pyridin-4-ylmethylsulfanyl)-1,3-oxazole
SMILESc1ccc(-c2nc(SCc3ccncc3)oc2-c2ccccc2)cc1
InChIInChI=1S/C21H16N2OS/c1-3-7-17(8-4-1)19-20(18-9-5-2-6-10-18)24-21(23-19)25-15-16-11-13-22-14-12-16/h1-14H,15H2
InChIKeyNNPQGVXERCCLIK-UHFFFAOYSA-N
XLogP5.70
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.44
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-4,5-diphenyl-1,3-oxazole
CID 4108977
2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4,5-diphenyl-1,3-oxazole
CID 7228322
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4,5-diphenyl-1,3-oxazole
CID 4026273
4,5-diphenyl-2-(3,3,3-trifluoropropylsulfanyl)-1,3-oxazole
CID 134066741
2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetyl chloride
CID 54148093
5-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-methyl-4H-1,2,4-triazol-3-one
CID 167855332
4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]butan-2-one;hydrochloride
CID 43833962
2-(oxolan-2-ylmethylsulfanyl)-4,5-diphenyl-1,3-oxazole
CID 43834769
3-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-N,N-dimethylpropanamide
CID 3976740
2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-N-methyl-N-phenylacetamide
CID 5037309
N-(benzylcarbamoyl)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetamide
CID 2453469
2-[3-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]propyl]isoindole-1,3-dione
CID 3646848

Frequently Asked Questions

What is the IUPAC name of 4,5-diphenyl-2-(pyridin-4-ylmethylsulfanyl)-1,3-oxazole?
The IUPAC name of 4,5-diphenyl-2-(pyridin-4-ylmethylsulfanyl)-1,3-oxazole (CID 27162221) is 4,5-diphenyl-2-(pyridin-4-ylmethylsulfanyl)-1,3-oxazole.
What is the SMILES notation for 4,5-diphenyl-2-(pyridin-4-ylmethylsulfanyl)-1,3-oxazole?
The canonical SMILES for 4,5-diphenyl-2-(pyridin-4-ylmethylsulfanyl)-1,3-oxazole is c1ccc(-c2nc(SCc3ccncc3)oc2-c2ccccc2)cc1.
What is the InChIKey of 4,5-diphenyl-2-(pyridin-4-ylmethylsulfanyl)-1,3-oxazole?
The InChIKey is NNPQGVXERCCLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2OS/c1-3-7-17(8-4-1)19-20(18-9-5-2-6-10-18)24-21(23-19)25-15-16-11-13-22-14-12-16/h1-14H,15H2.
What are the key properties of 4,5-diphenyl-2-(pyridin-4-ylmethylsulfanyl)-1,3-oxazole?
4,5-diphenyl-2-(pyridin-4-ylmethylsulfanyl)-1,3-oxazole has a molecular weight of 344.44 g/mol, XLogP of 5.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diphenyl-2-(pyridin-4-ylmethylsulfanyl)-1,3-oxazole is sourced from PubChem (CID 27162221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).