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

C20H20N2O2S — CID 7417171

IUPAC2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-propylphenyl)ethanone
SMILESCCCc1ccc(C(=O)CSc2nnc(-c3cccc(C)c3)o2)cc1
InChIInChI=1S/C20H20N2O2S/c1-3-5-15-8-10-16(11-9-15)18(23)13-25-20-22-21-19(24-20)17-7-4-6-14(2)12-17/h4,6-12H,3,5,13H2,1-2H3
InChIKeyQHSBITVVYNQTAP-UHFFFAOYSA-N
MW352.46 g/mol
LogP4.97
Rot. Bonds7

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

2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-propylphenyl)ethanone (PubChem CID 7417171) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is 2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-propylphenyl)ethanone.

Molecular Properties

Compound Name2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-propylphenyl)ethanone
PubChem CID7417171
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC Name2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-propylphenyl)ethanone
SMILESCCCc1ccc(C(=O)CSc2nnc(-c3cccc(C)c3)o2)cc1
InChIInChI=1S/C20H20N2O2S/c1-3-5-15-8-10-16(11-9-15)18(23)13-25-20-22-21-19(24-20)17-7-4-6-14(2)12-17/h4,6-12H,3,5,13H2,1-2H3
InChIKeyQHSBITVVYNQTAP-UHFFFAOYSA-N
XLogP4.97
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone
CID 865831
N-[4-[2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]hexanamide
CID 7417360
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-propylphenyl)ethanone
CID 9361777
2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-propylphenyl)ethanone
CID 4821264
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethylphenyl)ethanone
CID 7661181
1-(4-methylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 828968
2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 33070510
1-(1-benzofuran-2-yl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 7682773
2-(3-methylphenyl)-5-(2-phenylethylsulfanyl)-1,3,4-oxadiazole
CID 858898
2-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 25156620
3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid
CID 92644550
1-(4-methylphenyl)-2-[[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 2767808

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-propylphenyl)ethanone?
The IUPAC name of 2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-propylphenyl)ethanone (CID 7417171) is 2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-propylphenyl)ethanone.
What is the SMILES notation for 2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-propylphenyl)ethanone?
The canonical SMILES for 2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-propylphenyl)ethanone is CCCc1ccc(C(=O)CSc2nnc(-c3cccc(C)c3)o2)cc1.
What is the InChIKey of 2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-propylphenyl)ethanone?
The InChIKey is QHSBITVVYNQTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S/c1-3-5-15-8-10-16(11-9-15)18(23)13-25-20-22-21-19(24-20)17-7-4-6-14(2)12-17/h4,6-12H,3,5,13H2,1-2H3.
What are the key properties of 2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-propylphenyl)ethanone?
2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-propylphenyl)ethanone has a molecular weight of 352.46 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-propylphenyl)ethanone is sourced from PubChem (CID 7417171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).