2-(3,5-dimethoxyphenyl)-5-[3-(3,5-dimethylphenoxy)propylsulfanyl]-1,3,4-oxadiazole

C21H24N2O4S — CID 8602749

IUPAC2-(3,5-dimethoxyphenyl)-5-[3-(3,5-dimethylphenoxy)propylsulfanyl]-1,3,4-oxadiazole
SMILESCOc1cc(OC)cc(-c2nnc(SCCCOc3cc(C)cc(C)c3)o2)c1
InChIInChI=1S/C21H24N2O4S/c1-14-8-15(2)10-19(9-14)26-6-5-7-28-21-23-22-20(27-21)16-11-17(24-3)13-18(12-16)25-4/h8-13H,5-7H2,1-4H3
InChIKeySSGOSDKOUXBLFK-UHFFFAOYSA-N
MW400.50 g/mol
LogP4.93
Rot. Bonds9

About 2-(3,5-dimethoxyphenyl)-5-[3-(3,5-dimethylphenoxy)propylsulfanyl]-1,3,4-oxadiazole

2-(3,5-dimethoxyphenyl)-5-[3-(3,5-dimethylphenoxy)propylsulfanyl]-1,3,4-oxadiazole (PubChem CID 8602749) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is 2-(3,5-dimethoxyphenyl)-5-[3-(3,5-dimethylphenoxy)propylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3,5-dimethoxyphenyl)-5-[3-(3,5-dimethylphenoxy)propylsulfanyl]-1,3,4-oxadiazole
PubChem CID8602749
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name2-(3,5-dimethoxyphenyl)-5-[3-(3,5-dimethylphenoxy)propylsulfanyl]-1,3,4-oxadiazole
SMILESCOc1cc(OC)cc(-c2nnc(SCCCOc3cc(C)cc(C)c3)o2)c1
InChIInChI=1S/C21H24N2O4S/c1-14-8-15(2)10-19(9-14)26-6-5-7-28-21-23-22-20(27-21)16-11-17(24-3)13-18(12-16)25-4/h8-13H,5-7H2,1-4H3
InChIKeySSGOSDKOUXBLFK-UHFFFAOYSA-N
XLogP4.93
TPSA66.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3,5-dimethoxyphenyl)-5-[3-(2-methylphenoxy)propylsulfanyl]-1,3,4-oxadiazole
CID 60593848
2-(3,5-dimethylphenyl)-5-(2-phenoxyethylsulfanyl)-1,3,4-oxadiazole
CID 60545180
2-(2,2-dimethoxyethylsulfanyl)-5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazole
CID 86806278
2-(3,5-dimethoxyphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 4822853
2-(3,4-dimethylphenyl)-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,3,4-oxadiazole
CID 4823254
2-[3-(4-chlorophenoxy)propylsulfanyl]-5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazole
CID 7648148
2-(3,5-dimethoxyphenyl)-5-[(2-ethoxyphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 4794491
N-[(2S)-butan-2-yl]-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7683443
2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3-methoxyphenyl)ethanone
CID 30133824
2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone
CID 1172988
methyl 2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 859580
2-(3,5-dimethoxyphenyl)-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 8602753

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethoxyphenyl)-5-[3-(3,5-dimethylphenoxy)propylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(3,5-dimethoxyphenyl)-5-[3-(3,5-dimethylphenoxy)propylsulfanyl]-1,3,4-oxadiazole (CID 8602749) is 2-(3,5-dimethoxyphenyl)-5-[3-(3,5-dimethylphenoxy)propylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3,5-dimethoxyphenyl)-5-[3-(3,5-dimethylphenoxy)propylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(3,5-dimethoxyphenyl)-5-[3-(3,5-dimethylphenoxy)propylsulfanyl]-1,3,4-oxadiazole is COc1cc(OC)cc(-c2nnc(SCCCOc3cc(C)cc(C)c3)o2)c1.
What is the InChIKey of 2-(3,5-dimethoxyphenyl)-5-[3-(3,5-dimethylphenoxy)propylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is SSGOSDKOUXBLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-14-8-15(2)10-19(9-14)26-6-5-7-28-21-23-22-20(27-21)16-11-17(24-3)13-18(12-16)25-4/h8-13H,5-7H2,1-4H3.
What are the key properties of 2-(3,5-dimethoxyphenyl)-5-[3-(3,5-dimethylphenoxy)propylsulfanyl]-1,3,4-oxadiazole?
2-(3,5-dimethoxyphenyl)-5-[3-(3,5-dimethylphenoxy)propylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 400.50 g/mol, XLogP of 4.93, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethoxyphenyl)-5-[3-(3,5-dimethylphenoxy)propylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 8602749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).