2-(3,5-dimethylphenyl)-5-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3,4-oxadiazole

C22H21N3O2S — CID 24675164

IUPAC2-(3,5-dimethylphenyl)-5-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3,4-oxadiazole
SMILESCc1cc(C)cc(-c2nnc(SCc3coc(-c4ccc(C)cc4C)n3)o2)c1
InChIInChI=1S/C22H21N3O2S/c1-13-5-6-19(16(4)8-13)21-23-18(11-26-21)12-28-22-25-24-20(27-22)17-9-14(2)7-15(3)10-17/h5-11H,12H2,1-4H3
InChIKeyYSVHCCWALVXLEX-UHFFFAOYSA-N
MW391.50 g/mol
LogP5.92
Rot. Bonds5

About 2-(3,5-dimethylphenyl)-5-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3,4-oxadiazole

2-(3,5-dimethylphenyl)-5-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 24675164) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is 2-(3,5-dimethylphenyl)-5-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3,5-dimethylphenyl)-5-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3,4-oxadiazole
PubChem CID24675164
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Name2-(3,5-dimethylphenyl)-5-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3,4-oxadiazole
SMILESCc1cc(C)cc(-c2nnc(SCc3coc(-c4ccc(C)cc4C)n3)o2)c1
InChIInChI=1S/C22H21N3O2S/c1-13-5-6-19(16(4)8-13)21-23-18(11-26-21)12-28-22-25-24-20(27-22)17-9-14(2)7-15(3)10-17/h5-11H,12H2,1-4H3
InChIKeyYSVHCCWALVXLEX-UHFFFAOYSA-N
XLogP5.92
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.50
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(3,5-dimethylphenyl)-5-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3,4-oxadiazole with MolForge

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Related Compounds

2-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 46552290
2-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(furan-2-yl)-1,3,4-oxadiazole
CID 46552334
2-(4-methylphenyl)-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 7816237
5-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-methyl-1,3,4-thiadiazol-2-amine
CID 24675304
2-(3,5-dimethylphenyl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole
CID 859602
2-(2,4-dimethylphenyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-1,3-oxazole
CID 24675149
2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 24670825
4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2,4-dimethylphenyl)-1,3-oxazole
CID 24674379
2-(2,4-dimethylphenyl)-4-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
CID 43052760
2-(2,4-dimethylphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-oxazole
CID 24675633
4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(2,4-dimethylphenyl)-1,3-oxazole
CID 24675275
2-(3,5-dimethylphenyl)-5-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 32904752

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenyl)-5-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(3,5-dimethylphenyl)-5-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3,4-oxadiazole (CID 24675164) is 2-(3,5-dimethylphenyl)-5-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3,5-dimethylphenyl)-5-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(3,5-dimethylphenyl)-5-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3,4-oxadiazole is Cc1cc(C)cc(-c2nnc(SCc3coc(-c4ccc(C)cc4C)n3)o2)c1.
What is the InChIKey of 2-(3,5-dimethylphenyl)-5-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is YSVHCCWALVXLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-13-5-6-19(16(4)8-13)21-23-18(11-26-21)12-28-22-25-24-20(27-22)17-9-14(2)7-15(3)10-17/h5-11H,12H2,1-4H3.
What are the key properties of 2-(3,5-dimethylphenyl)-5-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3,4-oxadiazole?
2-(3,5-dimethylphenyl)-5-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 391.50 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenyl)-5-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 24675164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).