2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-[[4-(3,5-difluorophenyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole

C25H18F2N2O3S — CID 71212519

IUPAC2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-[[4-(3,5-difluorophenyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole
SMILESFc1cc(F)cc(-c2ccc(CSc3nnc(C4=COC=C(C5=CC=CCC5)O4)o3)cc2)c1
InChIInChI=1S/C25H18F2N2O3S/c26-20-10-19(11-21(27)12-20)17-8-6-16(7-9-17)15-33-25-29-28-24(32-25)23-14-30-13-22(31-23)18-4-2-1-3-5-18/h1-2,4,6-14H,3,5,15H2
InChIKeyKVLGQLTYJUNZRS-UHFFFAOYSA-N
MW464.49 g/mol
LogP6.77
Rot. Bonds6

About 2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-[[4-(3,5-difluorophenyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole

2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-[[4-(3,5-difluorophenyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 71212519) has the molecular formula C25H18F2N2O3S and a molecular weight of 464.49 g/mol. Its IUPAC name is 2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-[[4-(3,5-difluorophenyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-[[4-(3,5-difluorophenyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole
PubChem CID71212519
Molecular FormulaC25H18F2N2O3S
Molecular Weight464.49 g/mol
Exact Mass464.10
IUPAC Name2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-[[4-(3,5-difluorophenyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole
SMILESFc1cc(F)cc(-c2ccc(CSc3nnc(C4=COC=C(C5=CC=CCC5)O4)o3)cc2)c1
InChIInChI=1S/C25H18F2N2O3S/c26-20-10-19(11-21(27)12-20)17-8-6-16(7-9-17)15-33-25-29-28-24(32-25)23-14-30-13-22(31-23)18-4-2-1-3-5-18/h1-2,4,6-14H,3,5,15H2
InChIKeyKVLGQLTYJUNZRS-UHFFFAOYSA-N
XLogP6.77
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.49
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-[[4-(3,5-difluorophenyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-[[4-(3,5-difluorophenyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-[[4-(3,5-difluorophenyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole (CID 71212519) is 2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-[[4-(3,5-difluorophenyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-[[4-(3,5-difluorophenyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-[[4-(3,5-difluorophenyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole is Fc1cc(F)cc(-c2ccc(CSc3nnc(C4=COC=C(C5=CC=CCC5)O4)o3)cc2)c1.
What is the InChIKey of 2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-[[4-(3,5-difluorophenyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is KVLGQLTYJUNZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2N2O3S/c26-20-10-19(11-21(27)12-20)17-8-6-16(7-9-17)15-33-25-29-28-24(32-25)23-14-30-13-22(31-23)18-4-2-1-3-5-18/h1-2,4,6-14H,3,5,15H2.
What are the key properties of 2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-[[4-(3,5-difluorophenyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole?
2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-[[4-(3,5-difluorophenyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 464.49 g/mol, XLogP of 6.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-[[4-(3,5-difluorophenyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 71212519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).