2-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone

C18H16N2O4S — CID 1134874

IUPAC2-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone
SMILESCOc1ccc(OCc2nnc(SCC(=O)c3ccccc3)o2)cc1
InChIInChI=1S/C18H16N2O4S/c1-22-14-7-9-15(10-8-14)23-11-17-19-20-18(24-17)25-12-16(21)13-5-3-2-4-6-13/h2-10H,11-12H2,1H3
InChIKeyZLOFNWRXZOVHJW-UHFFFAOYSA-N
MW356.40 g/mol
LogP3.63
Rot. Bonds8

About 2-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone

2-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone (PubChem CID 1134874) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is 2-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone
PubChem CID1134874
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Name2-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone
SMILESCOc1ccc(OCc2nnc(SCC(=O)c3ccccc3)o2)cc1
InChIInChI=1S/C18H16N2O4S/c1-22-14-7-9-15(10-8-14)23-11-17-19-20-18(24-17)25-12-16(21)13-5-3-2-4-6-13/h2-10H,11-12H2,1H3
InChIKeyZLOFNWRXZOVHJW-UHFFFAOYSA-N
XLogP3.63
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone with MolForge

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Related Compounds

2-{[5-(Phenoxymethyl)-1,3,4-oxadiazol-2-yl]thio}-1-phenylethanone
CID 2222060
1-(5-Chloro-2-methoxy-phenyl)-2-[5-(2-methoxy-phenoxymethyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-ethanone
CID 645171
1-p-Tolyl-2-(5-m-tolyloxymethyl-[1,3,4]oxadiazol-2-ylsulfanyl)-ethanone
CID 648640
4-Methoxy-3-(5-phenoxymethyl-[1,3,4]oxadiazol-2-ylsulfanylmethyl)-benzoic acid methyl ester
CID 654156
4-[[5-[(4-Ethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid
CID 1151486
4-({[5-(Phenoxymethyl)-1,3,4-oxadiazol-2-yl]thio}methyl)benzoic acid
CID 1249764
3-({[5-(Phenoxymethyl)-1,3,4-oxadiazol-2-yl]thio}methyl)benzoic acid
CID 2221957
1-(4-Bromophenyl)-2-({5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl}thio)ethanone
CID 2304191
2-(5-(Naphthalen-2-yloxy)methyl)-1,3,4-oxadiazol-2-ylthio)-1-p-tolylethanone, 5
CID 1151523
1-Phenyl-2-(5-m-tolyloxymethyl-[1,3,4]oxadiazol-2-ylsulfanyl)-ethanone
CID 644456
4-Methoxy-3-[5-(4-methoxy-phenoxymethyl)-[1,3,4]oxadiazol-2-ylsulfanylmethyl]-benzoic acid methyl ester
CID 647586
2-[5-(3,5-Dimethyl-phenoxymethyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-1-phenyl-ethanone
CID 647838

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone (CID 1134874) is 2-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone is COc1ccc(OCc2nnc(SCC(=O)c3ccccc3)o2)cc1.
What is the InChIKey of 2-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone?
The InChIKey is ZLOFNWRXZOVHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-22-14-7-9-15(10-8-14)23-11-17-19-20-18(24-17)25-12-16(21)13-5-3-2-4-6-13/h2-10H,11-12H2,1H3.
What are the key properties of 2-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone?
2-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone has a molecular weight of 356.40 g/mol, XLogP of 3.63, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone is sourced from PubChem (CID 1134874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).