2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylpropan-1-one

C18H16N2O2S — CID 4825081

IUPAC2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylpropan-1-one
SMILESCc1ccc(-c2nnc(SC(C)C(=O)c3ccccc3)o2)cc1
InChIInChI=1S/C18H16N2O2S/c1-12-8-10-15(11-9-12)17-19-20-18(22-17)23-13(2)16(21)14-6-4-3-5-7-14/h3-11,13H,1-2H3
InChIKeyKPVKTDFPJJYBBQ-UHFFFAOYSA-N
MW324.41 g/mol
LogP4.41
Rot. Bonds5

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

2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylpropan-1-one (PubChem CID 4825081) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylpropan-1-one.

Molecular Properties

Compound Name2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylpropan-1-one
PubChem CID4825081
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC Name2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylpropan-1-one
SMILESCc1ccc(-c2nnc(SC(C)C(=O)c3ccccc3)o2)cc1
InChIInChI=1S/C18H16N2O2S/c1-12-8-10-15(11-9-12)17-19-20-18(22-17)23-13(2)16(21)14-6-4-3-5-7-14/h3-11,13H,1-2H3
InChIKeyKPVKTDFPJJYBBQ-UHFFFAOYSA-N
XLogP4.41
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one
CID 4814019
(2R)-1-(4-methoxyphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 7556826
(2R)-1-(4-ethylphenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 7816494
(2S)-1-(3,4-dimethylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one
CID 2080407
(2R)-1-(4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 7241900
(2S)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 9484150
(2R)-1-(4-ethoxyphenyl)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 7661137
(2R)-1-(4-tert-butylphenyl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 7562536
(2S)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 7300720
(2R)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-phenylphenyl)propanamide
CID 7556769
N-carbamoyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 4825431
(2S)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-propan-2-ylphenyl)propanamide
CID 8552797

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylpropan-1-one?
The IUPAC name of 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylpropan-1-one (CID 4825081) is 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylpropan-1-one.
What is the SMILES notation for 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylpropan-1-one?
The canonical SMILES for 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylpropan-1-one is Cc1ccc(-c2nnc(SC(C)C(=O)c3ccccc3)o2)cc1.
What is the InChIKey of 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylpropan-1-one?
The InChIKey is KPVKTDFPJJYBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S/c1-12-8-10-15(11-9-12)17-19-20-18(22-17)23-13(2)16(21)14-6-4-3-5-7-14/h3-11,13H,1-2H3.
What are the key properties of 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylpropan-1-one?
2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylpropan-1-one has a molecular weight of 324.41 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylpropan-1-one is sourced from PubChem (CID 4825081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).