2-(2,2-dimethoxyethylsulfanyl)-5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazole

C14H18N2O5S — CID 86806278

IUPAC2-(2,2-dimethoxyethylsulfanyl)-5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1cc(OC)cc(-c2nnc(SCC(OC)OC)o2)c1
InChIInChI=1S/C14H18N2O5S/c1-17-10-5-9(6-11(7-10)18-2)13-15-16-14(21-13)22-8-12(19-3)20-4/h5-7,12H,8H2,1-4H3
InChIKeyZROXWDWSGGKNEA-UHFFFAOYSA-N
MW326.37 g/mol
LogP2.46
Rot. Bonds8

About 2-(2,2-dimethoxyethylsulfanyl)-5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazole

2-(2,2-dimethoxyethylsulfanyl)-5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazole (PubChem CID 86806278) has the molecular formula C14H18N2O5S and a molecular weight of 326.37 g/mol. Its IUPAC name is 2-(2,2-dimethoxyethylsulfanyl)-5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2,2-dimethoxyethylsulfanyl)-5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazole
PubChem CID86806278
Molecular FormulaC14H18N2O5S
Molecular Weight326.37 g/mol
Exact Mass326.09
IUPAC Name2-(2,2-dimethoxyethylsulfanyl)-5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1cc(OC)cc(-c2nnc(SCC(OC)OC)o2)c1
InChIInChI=1S/C14H18N2O5S/c1-17-10-5-9(6-11(7-10)18-2)13-15-16-14(21-13)22-8-12(19-3)20-4/h5-7,12H,8H2,1-4H3
InChIKeyZROXWDWSGGKNEA-UHFFFAOYSA-N
XLogP2.46
TPSA75.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-bis(2-methylpropyl)acetamide
CID 4823844
2-(3,5-dimethoxyphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 4822853
2-(3,5-dimethoxyphenyl)-5-[3-(3,5-dimethylphenoxy)propylsulfanyl]-1,3,4-oxadiazole
CID 8602749
2-(3,5-dimethoxyphenyl)-5-[(1R)-1-phenylethyl]sulfanyl-1,3,4-oxadiazole
CID 7683406
N-[(2S)-butan-2-yl]-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7683443
2-(3,5-dimethoxyphenyl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 7683400
N-tert-butyl-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1173001
2-(3,5-dimethoxyphenyl)-5-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 7683396
2-(3,5-dimethoxyphenyl)-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 8602753
2-(2,2-dimethoxyethylsulfanyl)-5-methyl-1,3,4-oxadiazole
CID 66221730
2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 4823126
2-(3,5-dimethoxyphenyl)-5-[(2-ethoxyphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 4794491

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethoxyethylsulfanyl)-5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(2,2-dimethoxyethylsulfanyl)-5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazole (CID 86806278) is 2-(2,2-dimethoxyethylsulfanyl)-5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2,2-dimethoxyethylsulfanyl)-5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(2,2-dimethoxyethylsulfanyl)-5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazole is COc1cc(OC)cc(-c2nnc(SCC(OC)OC)o2)c1.
What is the InChIKey of 2-(2,2-dimethoxyethylsulfanyl)-5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazole?
The InChIKey is ZROXWDWSGGKNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5S/c1-17-10-5-9(6-11(7-10)18-2)13-15-16-14(21-13)22-8-12(19-3)20-4/h5-7,12H,8H2,1-4H3.
What are the key properties of 2-(2,2-dimethoxyethylsulfanyl)-5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazole?
2-(2,2-dimethoxyethylsulfanyl)-5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazole has a molecular weight of 326.37 g/mol, XLogP of 2.46, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethoxyethylsulfanyl)-5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 86806278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).