2-[(3,4-dimethoxyphenyl)methyl]-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole

C15H16N4O4S — CID 8707879

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole
SMILESCOc1ccc(Cc2nnc(SCc3nnc(C)o3)o2)cc1OC
InChIInChI=1S/C15H16N4O4S/c1-9-16-18-14(22-9)8-24-15-19-17-13(23-15)7-10-4-5-11(20-2)12(6-10)21-3/h4-6H,7-8H2,1-3H3
InChIKeyGQANXOMFKVSGEW-UHFFFAOYSA-N
MW348.38 g/mol
LogP2.66
Rot. Bonds7

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

2-[(3,4-dimethoxyphenyl)methyl]-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 8707879) has the molecular formula C15H16N4O4S and a molecular weight of 348.38 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole
PubChem CID8707879
Molecular FormulaC15H16N4O4S
Molecular Weight348.38 g/mol
Exact Mass348.09
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole
SMILESCOc1ccc(Cc2nnc(SCc3nnc(C)o3)o2)cc1OC
InChIInChI=1S/C15H16N4O4S/c1-9-16-18-14(22-9)8-24-15-19-17-13(23-15)7-10-4-5-11(20-2)12(6-10)21-3/h4-6H,7-8H2,1-3H3
InChIKeyGQANXOMFKVSGEW-UHFFFAOYSA-N
XLogP2.66
TPSA96.30 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-benzylsulfanyl-5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazole
CID 8708174
2-[(3,4-dimethoxyphenyl)methyl]-5-ethylsulfanyl-1,3,4-oxadiazole
CID 8708558
2-[(3,4-dimethoxyphenyl)methyl]-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 92645136
2-benzyl-5-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 17483144
2-[(2-methoxy-5-methylphenyl)methylsulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 71853110
2-(3,4-dimethoxyphenyl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine
CID 110651537
3-methoxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline
CID 79822864
1-(2,5-dimethoxyphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 8505990
2-(3,4-dimethoxyphenyl)-5-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 51293931
2-[(3-chlorophenyl)methylsulfanyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole
CID 56735072
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 11903611
6-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]pyridine-2-carbonitrile
CID 133392550

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole (CID 8707879) is 2-[(3,4-dimethoxyphenyl)methyl]-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole is COc1ccc(Cc2nnc(SCc3nnc(C)o3)o2)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is GQANXOMFKVSGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O4S/c1-9-16-18-14(22-9)8-24-15-19-17-13(23-15)7-10-4-5-11(20-2)12(6-10)21-3/h4-6H,7-8H2,1-3H3.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole?
2-[(3,4-dimethoxyphenyl)methyl]-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 348.38 g/mol, XLogP of 2.66, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 8707879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).