1-(3,4-difluorophenyl)-3-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-2-methylpropan-1-one

C21H20F2N2O3S — CID 75452958

IUPAC1-(3,4-difluorophenyl)-3-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-2-methylpropan-1-one
SMILESCc1ccc(C)c(OCc2nnc(SCC(C)C(=O)c3ccc(F)c(F)c3)o2)c1
InChIInChI=1S/C21H20F2N2O3S/c1-12-4-5-13(2)18(8-12)27-10-19-24-25-21(28-19)29-11-14(3)20(26)15-6-7-16(22)17(23)9-15/h4-9,14H,10-11H2,1-3H3
InChIKeySKKGMXWHGJWWOR-UHFFFAOYSA-N
MW418.47 g/mol
LogP5.15
Rot. Bonds8

About 1-(3,4-difluorophenyl)-3-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-2-methylpropan-1-one

1-(3,4-difluorophenyl)-3-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-2-methylpropan-1-one (PubChem CID 75452958) has the molecular formula C21H20F2N2O3S and a molecular weight of 418.47 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-3-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-2-methylpropan-1-one
PubChem CID75452958
Molecular FormulaC21H20F2N2O3S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Name1-(3,4-difluorophenyl)-3-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-2-methylpropan-1-one
SMILESCc1ccc(C)c(OCc2nnc(SCC(C)C(=O)c3ccc(F)c(F)c3)o2)c1
InChIInChI=1S/C21H20F2N2O3S/c1-12-4-5-13(2)18(8-12)27-10-19-24-25-21(28-19)29-11-14(3)20(26)15-6-7-16(22)17(23)9-15/h4-9,14H,10-11H2,1-3H3
InChIKeySKKGMXWHGJWWOR-UHFFFAOYSA-N
XLogP5.15
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.47
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-3-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-2-methylpropan-1-one?
The IUPAC name of 1-(3,4-difluorophenyl)-3-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-2-methylpropan-1-one (CID 75452958) is 1-(3,4-difluorophenyl)-3-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-2-methylpropan-1-one.
What is the SMILES notation for 1-(3,4-difluorophenyl)-3-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-2-methylpropan-1-one?
The canonical SMILES for 1-(3,4-difluorophenyl)-3-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-2-methylpropan-1-one is Cc1ccc(C)c(OCc2nnc(SCC(C)C(=O)c3ccc(F)c(F)c3)o2)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-3-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-2-methylpropan-1-one?
The InChIKey is SKKGMXWHGJWWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2O3S/c1-12-4-5-13(2)18(8-12)27-10-19-24-25-21(28-19)29-11-14(3)20(26)15-6-7-16(22)17(23)9-15/h4-9,14H,10-11H2,1-3H3.
What are the key properties of 1-(3,4-difluorophenyl)-3-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-2-methylpropan-1-one?
1-(3,4-difluorophenyl)-3-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-2-methylpropan-1-one has a molecular weight of 418.47 g/mol, XLogP of 5.15, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-3-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-2-methylpropan-1-one is sourced from PubChem (CID 75452958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).