2-(3,4-dimethoxyphenyl)-5-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole

C20H18N4O5S — CID 92645083

IUPAC2-(3,4-dimethoxyphenyl)-5-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(CSc3nnc(COc4ccccc4)o3)o2)cc1OC
InChIInChI=1S/C20H18N4O5S/c1-25-15-9-8-13(10-16(15)26-2)19-23-22-18(28-19)12-30-20-24-21-17(29-20)11-27-14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3
InChIKeyALJSUPRGUVMUMT-UHFFFAOYSA-N
MW426.45 g/mol
LogP4.01
Rot. Bonds9

About 2-(3,4-dimethoxyphenyl)-5-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole

2-(3,4-dimethoxyphenyl)-5-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole (PubChem CID 92645083) has the molecular formula C20H18N4O5S and a molecular weight of 426.45 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-5-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-5-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
PubChem CID92645083
Molecular FormulaC20H18N4O5S
Molecular Weight426.45 g/mol
Exact Mass426.10
IUPAC Name2-(3,4-dimethoxyphenyl)-5-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(CSc3nnc(COc4ccccc4)o3)o2)cc1OC
InChIInChI=1S/C20H18N4O5S/c1-25-15-9-8-13(10-16(15)26-2)19-23-22-18(28-19)12-30-20-24-21-17(29-20)11-27-14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3
InChIKeyALJSUPRGUVMUMT-UHFFFAOYSA-N
XLogP4.01
TPSA105.53 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

2-(3,4-dimethoxyphenyl)-5-(phenoxymethyl)-1,3,4-oxadiazole
CID 17384873
2-(3,4-dimethoxyphenyl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 110656547
2-[(4-methoxyphenoxy)methyl]-5-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 92645296
2-(3,4-dimethoxyphenyl)-5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazole
CID 110655896
2-(3,4-dimethoxyphenyl)-5-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 51293931
2-(3,4-dimethoxyphenyl)-5-[(3-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazole
CID 110655902
2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3-benzoxazole
CID 92644970
2-[(4-chlorophenoxy)methyl]-5-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 38834490
2-(2,4-dichlorophenyl)-5-[[5-[(2-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 92644913
2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole
CID 38843875
2-[(4-phenylphenyl)sulfanylmethyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 60519118
2-[(4-chloro-2-methylphenoxy)methyl]-5-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 92645269

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-5-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-5-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole (CID 92645083) is 2-(3,4-dimethoxyphenyl)-5-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-5-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-5-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole is COc1ccc(-c2nnc(CSc3nnc(COc4ccccc4)o3)o2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-5-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole?
The InChIKey is ALJSUPRGUVMUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O5S/c1-25-15-9-8-13(10-16(15)26-2)19-23-22-18(28-19)12-30-20-24-21-17(29-20)11-27-14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-5-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole?
2-(3,4-dimethoxyphenyl)-5-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole has a molecular weight of 426.45 g/mol, XLogP of 4.01, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-5-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 92645083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).