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

C20H20N2O3S — CID 655296

IUPAC2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)CSc2nnc(COc3cc(C)cc(C)c3)o2)cc1
InChIInChI=1S/C20H20N2O3S/c1-13-4-6-16(7-5-13)18(23)12-26-20-22-21-19(25-20)11-24-17-9-14(2)8-15(3)10-17/h4-10H,11-12H2,1-3H3
InChIKeyDELSFVHNXIQIPA-UHFFFAOYSA-N
MW368.46 g/mol
LogP4.55
Rot. Bonds7

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

2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone (PubChem CID 655296) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is 2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
PubChem CID655296
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)CSc2nnc(COc3cc(C)cc(C)c3)o2)cc1
InChIInChI=1S/C20H20N2O3S/c1-13-4-6-16(7-5-13)18(23)12-26-20-22-21-19(25-20)11-24-17-9-14(2)8-15(3)10-17/h4-10H,11-12H2,1-3H3
InChIKeyDELSFVHNXIQIPA-UHFFFAOYSA-N
XLogP4.55
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone with MolForge

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Related Compounds

2-{[5-(Phenoxymethyl)-1,3,4-oxadiazol-2-yl]thio}-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
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
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
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-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone?
The IUPAC name of 2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone (CID 655296) is 2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone?
The canonical SMILES for 2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone is Cc1ccc(C(=O)CSc2nnc(COc3cc(C)cc(C)c3)o2)cc1.
What is the InChIKey of 2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone?
The InChIKey is DELSFVHNXIQIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-13-4-6-16(7-5-13)18(23)12-26-20-22-21-19(25-20)11-24-17-9-14(2)8-15(3)10-17/h4-10H,11-12H2,1-3H3.
What are the key properties of 2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone?
2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone has a molecular weight of 368.46 g/mol, XLogP of 4.55, 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-(4-methylphenyl)ethanone is sourced from PubChem (CID 655296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).