2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone

C18H16N2O3S — CID 652522

IUPAC2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(Cc3ccccc3)o2)cc1
InChIInChI=1S/C18H16N2O3S/c1-22-15-9-7-14(8-10-15)16(21)12-24-18-20-19-17(23-18)11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3
InChIKeyLFTGGIAXLHGHRB-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.64
Rot. Bonds7

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

2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone (PubChem CID 652522) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone
PubChem CID652522
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(Cc3ccccc3)o2)cc1
InChIInChI=1S/C18H16N2O3S/c1-22-15-9-7-14(8-10-15)16(21)12-24-18-20-19-17(23-18)11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3
InChIKeyLFTGGIAXLHGHRB-UHFFFAOYSA-N
XLogP3.64
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 ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-Methoxybenzyl)-5-phenyl-1,3,4-oxadiazole
CID 13004922
2-{[5-(Phenoxymethyl)-1,3,4-oxadiazol-2-yl]thio}-1-phenylethanone
CID 2222060
2-(Benzylsulfanyl)-5-(2-methoxyphenyl)-1,3,4-oxadiazole
CID 811665
3-[[5-(4-Methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile
CID 1280861
2-[5-(3,5-Dimethyl-phenyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-1-(4-methoxy-phenyl)-ethanone
CID 648707
2-(Ethylthio)-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 651410
2-{[5-(2-Methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-1-phenylethanone
CID 807935
[5-(4-Methoxy-phenyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-acetic acid p-tolyl ester
CID 1128407
2-{[5-(4-methoxybenzyl)-1,3,4-oxadiazol-2-yl]sulfanyl}-N-(2-phenylethyl)acetamide
CID 1326340
2-(4-Methoxyphenyl)-5-(prop-2-yn-1-ylsulfanyl)-1,3,4-oxadiazole
CID 1588141
2-{[5-(2-Ethoxyphenyl)-1,3,4-oxadiazol-2-yl]thio}-1-phenylethanone
CID 2240780
2-(4-Methoxyphenyl)-5-(2-methylpropylthio)-1,3,4-oxadiazole
CID 2398606

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone?
The IUPAC name of 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone (CID 652522) is 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone?
The canonical SMILES for 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone is COc1ccc(C(=O)CSc2nnc(Cc3ccccc3)o2)cc1.
What is the InChIKey of 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone?
The InChIKey is LFTGGIAXLHGHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-22-15-9-7-14(8-10-15)16(21)12-24-18-20-19-17(23-18)11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3.
What are the key properties of 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone?
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone has a molecular weight of 340.40 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 652522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).