2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole

C20H13F3N4O4S — CID 43050983

IUPAC2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
SMILESFC(F)(F)c1ccc(-c2noc(CSc3nnc(C4COc5ccccc5O4)o3)n2)cc1
InChIInChI=1S/C20H13F3N4O4S/c21-20(22,23)12-7-5-11(6-8-12)17-24-16(31-27-17)10-32-19-26-25-18(30-19)15-9-28-13-3-1-2-4-14(13)29-15/h1-8,15H,9-10H2
InChIKeyWXKNRJVIWFZYLR-UHFFFAOYSA-N
MW462.41 g/mol
LogP4.94
Rot. Bonds5

About 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole

2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 43050983) has the molecular formula C20H13F3N4O4S and a molecular weight of 462.41 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
PubChem CID43050983
Molecular FormulaC20H13F3N4O4S
Molecular Weight462.41 g/mol
Exact Mass462.06
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
SMILESFC(F)(F)c1ccc(-c2noc(CSc3nnc(C4COc5ccccc5O4)o3)n2)cc1
InChIInChI=1S/C20H13F3N4O4S/c21-20(22,23)12-7-5-11(6-8-12)17-24-16(31-27-17)10-32-19-26-25-18(30-19)15-9-28-13-3-1-2-4-14(13)29-15/h1-8,15H,9-10H2
InChIKeyWXKNRJVIWFZYLR-UHFFFAOYSA-N
XLogP4.94
TPSA96.30 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.41
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 25388136
2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 41074381
2-tert-butyl-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 55866775
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[(2-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 46670168
5-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-ethylphenyl)-1,2,4-oxadiazole
CID 25478093
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 43054305
2-(cyclohexylmethylsulfanyl)-5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazole
CID 94873297
5-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 17015658
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 60585413
5-[(4-fluorophenyl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 55530125
5-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole
CID 46618209
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4559069

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole (CID 43050983) is 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole is FC(F)(F)c1ccc(-c2noc(CSc3nnc(C4COc5ccccc5O4)o3)n2)cc1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is WXKNRJVIWFZYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N4O4S/c21-20(22,23)12-7-5-11(6-8-12)17-24-16(31-27-17)10-32-19-26-25-18(30-19)15-9-28-13-3-1-2-4-14(13)29-15/h1-8,15H,9-10H2.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole?
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 462.41 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 43050983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).