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

C19H18N2O3S — CID 647838

IUPAC2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone
SMILESCc1cc(C)cc(OCc2nnc(SCC(=O)c3ccccc3)o2)c1
InChIInChI=1S/C19H18N2O3S/c1-13-8-14(2)10-16(9-13)23-11-18-20-21-19(24-18)25-12-17(22)15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3
InChIKeyGPYLORPUSXOCPW-UHFFFAOYSA-N
MW354.43 g/mol
LogP4.24
Rot. Bonds7

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

2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone (PubChem CID 647838) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is 2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone
PubChem CID647838
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC Name2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone
SMILESCc1cc(C)cc(OCc2nnc(SCC(=O)c3ccccc3)o2)c1
InChIInChI=1S/C19H18N2O3S/c1-13-8-14(2)10-16(9-13)23-11-18-20-21-19(24-18)25-12-17(22)15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3
InChIKeyGPYLORPUSXOCPW-UHFFFAOYSA-N
XLogP4.24
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[5-[(3,5-dimethylphenoxy)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]sulfanyl}-1-phenylethanone
CID 2222060
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
[5-(3,5-Dimethyl-phenoxymethyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-acetic acid isopropyl ester
CID 862340
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]sulfanyl}methyl)benzoic acid
CID 1249764
3-[[5-(Phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]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
Cyclohexyl 2-({5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl}sulfanyl)acetate
CID 646743
4-Methoxy-3-[5-(4-methoxy-phenoxymethyl)-[1,3,4]oxadiazol-2-ylsulfanylmethyl]-benzoic acid methyl ester
CID 647586

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone (CID 647838) is 2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone is Cc1cc(C)cc(OCc2nnc(SCC(=O)c3ccccc3)o2)c1.
What is the InChIKey of 2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone?
The InChIKey is GPYLORPUSXOCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-13-8-14(2)10-16(9-13)23-11-18-20-21-19(24-18)25-12-17(22)15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3.
What are the key properties of 2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone?
2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone has a molecular weight of 354.43 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone is sourced from PubChem (CID 647838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).