1-[3-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2,4,6-trimethylphenyl]ethanone

C18H18N2O3S — CID 600149

IUPAC1-[3-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2,4,6-trimethylphenyl]ethanone
SMILESCC(=O)c1c(C)cc(C)c(CSc2nnc(-c3ccco3)o2)c1C
InChIInChI=1S/C18H18N2O3S/c1-10-8-11(2)16(13(4)21)12(3)14(10)9-24-18-20-19-17(23-18)15-6-5-7-22-15/h5-8H,9H2,1-4H3
InChIKeyCHOBFKIETWBHJP-UHFFFAOYSA-N
MW342.42 g/mol
LogP4.75
Rot. Bonds5

About 1-[3-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2,4,6-trimethylphenyl]ethanone

1-[3-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2,4,6-trimethylphenyl]ethanone (PubChem CID 600149) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is 1-[3-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2,4,6-trimethylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2,4,6-trimethylphenyl]ethanone
PubChem CID600149
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name1-[3-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2,4,6-trimethylphenyl]ethanone
SMILESCC(=O)c1c(C)cc(C)c(CSc2nnc(-c3ccco3)o2)c1C
InChIInChI=1S/C18H18N2O3S/c1-10-8-11(2)16(13(4)21)12(3)14(10)9-24-18-20-19-17(23-18)15-6-5-7-22-15/h5-8H,9H2,1-4H3
InChIKeyCHOBFKIETWBHJP-UHFFFAOYSA-N
XLogP4.75
TPSA69.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[3-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2,4,6-trimethylphenyl]ethanone with MolForge

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Related Compounds

2-(2-Furyl)-5-phenyl-1,3,4-oxadiazole
CID 84193
1-[5-(Furan-2-yl)-1,3,4-oxadiazol-2-yl]-7-phenylheptan-1-one
CID 44391726
8-Phenyl-1-(5-pyridin-2-yl-[1,3,4]oxadiazol-2-yl)-octan-1-one
CID 44389967
1-(2-Chlorophenyl)-2-{[5-(2-furyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-1-ethanone
CID 1475096
2-(2-Furyl)-5-[(3-methylbenzyl)sulfanyl]-1,3,4-oxadiazole
CID 1475102
2-[[5-(2-Furanyl)-1,3,4-oxadiazol-2-yl]thio]-1-(2-methoxyphenyl)ethanone
CID 2424786
2-{[5-(2-furyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-N-(2-oxo-2-phenylethyl)acetamide
CID 570879
2-(4-Ethoxyphenyl)-5-(2-furanyl)-1,3,4-oxadiazole
CID 692974
4-{[5-(1-Naphthyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-2-butynyl 2-furoate
CID 2013647
4-Fluorobenzoic acid 4-[[5-(2-furanyl)-1,3,4-oxadiazol-2-yl]thio]but-2-ynyl ester
CID 44460132
2-[(4-Fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-1,3,4-oxadiazole
CID 948806
2-Furan-2-yl-5-(4-propoxy-phenyl)-[1,3,4]oxadiazole
CID 649099

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2,4,6-trimethylphenyl]ethanone?
The IUPAC name of 1-[3-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2,4,6-trimethylphenyl]ethanone (CID 600149) is 1-[3-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2,4,6-trimethylphenyl]ethanone.
What is the SMILES notation for 1-[3-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2,4,6-trimethylphenyl]ethanone?
The canonical SMILES for 1-[3-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2,4,6-trimethylphenyl]ethanone is CC(=O)c1c(C)cc(C)c(CSc2nnc(-c3ccco3)o2)c1C.
What is the InChIKey of 1-[3-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2,4,6-trimethylphenyl]ethanone?
The InChIKey is CHOBFKIETWBHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-10-8-11(2)16(13(4)21)12(3)14(10)9-24-18-20-19-17(23-18)15-6-5-7-22-15/h5-8H,9H2,1-4H3.
What are the key properties of 1-[3-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2,4,6-trimethylphenyl]ethanone?
1-[3-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2,4,6-trimethylphenyl]ethanone has a molecular weight of 342.42 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2,4,6-trimethylphenyl]ethanone is sourced from PubChem (CID 600149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).