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

C23H23N3O5S — CID 46552290

IUPAC2-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1cc(-c2nnc(SCc3coc(-c4ccc(C)cc4C)n3)o2)cc(OC)c1OC
InChIInChI=1S/C23H23N3O5S/c1-13-6-7-17(14(2)8-13)22-24-16(11-30-22)12-32-23-26-25-21(31-23)15-9-18(27-3)20(29-5)19(10-15)28-4/h6-11H,12H2,1-5H3
InChIKeyRQNMLVBBLSMTKL-UHFFFAOYSA-N
MW453.52 g/mol
LogP5.33
Rot. Bonds8

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

2-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole (PubChem CID 46552290) has the molecular formula C23H23N3O5S and a molecular weight of 453.52 g/mol. Its IUPAC name is 2-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
PubChem CID46552290
Molecular FormulaC23H23N3O5S
Molecular Weight453.52 g/mol
Exact Mass453.14
IUPAC Name2-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1cc(-c2nnc(SCc3coc(-c4ccc(C)cc4C)n3)o2)cc(OC)c1OC
InChIInChI=1S/C23H23N3O5S/c1-13-6-7-17(14(2)8-13)22-24-16(11-30-22)12-32-23-26-25-21(31-23)15-9-18(27-3)20(29-5)19(10-15)28-4/h6-11H,12H2,1-5H3
InChIKeyRQNMLVBBLSMTKL-UHFFFAOYSA-N
XLogP5.33
TPSA92.64 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.52
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-(3,5-dimethylphenyl)-5-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 24675164
2-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(furan-2-yl)-1,3,4-oxadiazole
CID 46552334
2-(pyridin-2-ylmethylsulfanyl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 6481522
2-(2-methoxyphenyl)-5-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 42988977
2-[(4-chlorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 7458545
2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 31460895
2-prop-2-enylsulfanyl-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 2274823
2-(4-methylphenyl)-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 7816237
2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 16536541
5-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-methyl-1,3,4-thiadiazol-2-amine
CID 24675304
2-[(2,5-dimethylphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 2579360
2-(3,4-dimethoxyphenyl)-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 5298267

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole (CID 46552290) is 2-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole is COc1cc(-c2nnc(SCc3coc(-c4ccc(C)cc4C)n3)o2)cc(OC)c1OC.
What is the InChIKey of 2-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole?
The InChIKey is RQNMLVBBLSMTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5S/c1-13-6-7-17(14(2)8-13)22-24-16(11-30-22)12-32-23-26-25-21(31-23)15-9-18(27-3)20(29-5)19(10-15)28-4/h6-11H,12H2,1-5H3.
What are the key properties of 2-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole?
2-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole has a molecular weight of 453.52 g/mol, XLogP of 5.33, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 46552290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).