1-(4-methylphenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

C18H16N2O3S — CID 864812

IUPAC1-(4-methylphenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCc1ccc(C(=O)CSc2nnc(COc3ccccc3)o2)cc1
InChIInChI=1S/C18H16N2O3S/c1-13-7-9-14(10-8-13)16(21)12-24-18-20-19-17(23-18)11-22-15-5-3-2-4-6-15/h2-10H,11-12H2,1H3
InChIKeyBYOPLEIAUFHRBT-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.93
Rot. Bonds7

About 1-(4-methylphenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

1-(4-methylphenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 864812) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
PubChem CID864812
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name1-(4-methylphenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCc1ccc(C(=O)CSc2nnc(COc3ccccc3)o2)cc1
InChIInChI=1S/C18H16N2O3S/c1-13-7-9-14(10-8-13)16(21)12-24-18-20-19-17(23-18)11-22-15-5-3-2-4-6-15/h2-10H,11-12H2,1H3
InChIKeyBYOPLEIAUFHRBT-UHFFFAOYSA-N
XLogP3.93
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-methylphenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (CID 864812) is 1-(4-methylphenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-methylphenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-methylphenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is Cc1ccc(C(=O)CSc2nnc(COc3ccccc3)o2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is BYOPLEIAUFHRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-13-7-9-14(10-8-13)16(21)12-24-18-20-19-17(23-18)11-22-15-5-3-2-4-6-15/h2-10H,11-12H2,1H3.
What are the key properties of 1-(4-methylphenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
1-(4-methylphenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 340.40 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 864812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).