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

C20H20N2O5S — CID 8505990

IUPAC1-(2,5-dimethoxyphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCOc1ccc(Cc2nnc(SCC(=O)c3cc(OC)ccc3OC)o2)cc1
InChIInChI=1S/C20H20N2O5S/c1-24-14-6-4-13(5-7-14)10-19-21-22-20(27-19)28-12-17(23)16-11-15(25-2)8-9-18(16)26-3/h4-9,11H,10,12H2,1-3H3
InChIKeyNVYYLYMEBHQONQ-UHFFFAOYSA-N
MW400.46 g/mol
LogP3.66
Rot. Bonds9

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

1-(2,5-dimethoxyphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 8505990) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
PubChem CID8505990
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Name1-(2,5-dimethoxyphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCOc1ccc(Cc2nnc(SCC(=O)c3cc(OC)ccc3OC)o2)cc1
InChIInChI=1S/C20H20N2O5S/c1-24-14-6-4-13(5-7-14)10-19-21-22-20(27-19)28-12-17(23)16-11-15(25-2)8-9-18(16)26-3/h4-9,11H,10,12H2,1-3H3
InChIKeyNVYYLYMEBHQONQ-UHFFFAOYSA-N
XLogP3.66
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 9484318
3-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]chromen-2-one
CID 9457495
1-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 9457124
1-(4-tert-butylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 39922820
1-(4-ethoxyphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 6958630
1-(2,5-dimethoxyphenyl)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 30760862
propan-2-yl 2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 102603006
N-carbamoyl-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7800788
1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 42087797
2-[[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-N-methylacetamide
CID 8510246
N-[4-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]propanamide
CID 7800791
2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 7800736

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (CID 8505990) is 1-(2,5-dimethoxyphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is COc1ccc(Cc2nnc(SCC(=O)c3cc(OC)ccc3OC)o2)cc1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is NVYYLYMEBHQONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-24-14-6-4-13(5-7-14)10-19-21-22-20(27-19)28-12-17(23)16-11-15(25-2)8-9-18(16)26-3/h4-9,11H,10,12H2,1-3H3.
What are the key properties of 1-(2,5-dimethoxyphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
1-(2,5-dimethoxyphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 400.46 g/mol, XLogP of 3.66, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 8505990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).