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

C22H20N4O4S — CID 41074381

IUPAC2-[(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
SMILESCC(C)c1ccc(-c2noc(CSc3nnc([C@H]4COc5ccccc5O4)o3)n2)cc1
InChIInChI=1S/C22H20N4O4S/c1-13(2)14-7-9-15(10-8-14)20-23-19(30-26-20)12-31-22-25-24-21(29-22)18-11-27-16-5-3-4-6-17(16)28-18/h3-10,13,18H,11-12H2,1-2H3/t18-/m1/s1
InChIKeyWYASJQHCTPSOBT-GOSISDBHSA-N
MW436.49 g/mol
LogP5.05
Rot. Bonds6

About 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

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 (PubChem CID 41074381) has the molecular formula C22H20N4O4S and a molecular weight of 436.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID41074381
Molecular FormulaC22H20N4O4S
Molecular Weight436.49 g/mol
Exact Mass436.12
IUPAC Name2-[(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
SMILESCC(C)c1ccc(-c2noc(CSc3nnc([C@H]4COc5ccccc5O4)o3)n2)cc1
InChIInChI=1S/C22H20N4O4S/c1-13(2)14-7-9-15(10-8-14)20-23-19(30-26-20)12-31-22-25-24-21(29-22)18-11-27-16-5-3-4-6-17(16)28-18/h3-10,13,18H,11-12H2,1-2H3/t18-/m1/s1
InChIKeyWYASJQHCTPSOBT-GOSISDBHSA-N
XLogP5.05
TPSA96.30 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.49
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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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-(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
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[(2-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 46670168
2-(4-methylphenyl)-5-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 8528974
2-(2-fluorophenyl)-5-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 8522890
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
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-[(3-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 51209161
2-(cyclohexylmethylsulfanyl)-5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazole
CID 94873297
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,3,4-oxadiazole
CID 51209163
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[(8-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 51209183
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1ccc(-c2noc(CSc3nnc([C@H]4COc5ccccc5O4)o3)n2)cc1.
What is the InChIKey of 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?
The InChIKey is WYASJQHCTPSOBT-GOSISDBHSA-N. The full InChI is InChI=1S/C22H20N4O4S/c1-13(2)14-7-9-15(10-8-14)20-23-19(30-26-20)12-31-22-25-24-21(29-22)18-11-27-16-5-3-4-6-17(16)28-18/h3-10,13,18H,11-12H2,1-2H3/t18-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 436.49 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 41074381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).