2-(3,4-dimethoxyphenyl)-5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-1,3,4-oxadiazole

C21H20N4O4S — CID 55390132

IUPAC2-(3,4-dimethoxyphenyl)-5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(SC(C)c3nnc(-c4ccc(C)cc4)o3)o2)cc1OC
InChIInChI=1S/C21H20N4O4S/c1-12-5-7-14(8-6-12)19-23-22-18(28-19)13(2)30-21-25-24-20(29-21)15-9-10-16(26-3)17(11-15)27-4/h5-11,13H,1-4H3
InChIKeyNAUGQZLBDVXEHM-UHFFFAOYSA-N
MW424.48 g/mol
LogP4.97
Rot. Bonds7

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

2-(3,4-dimethoxyphenyl)-5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-1,3,4-oxadiazole (PubChem CID 55390132) has the molecular formula C21H20N4O4S and a molecular weight of 424.48 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-1,3,4-oxadiazole
PubChem CID55390132
Molecular FormulaC21H20N4O4S
Molecular Weight424.48 g/mol
Exact Mass424.12
IUPAC Name2-(3,4-dimethoxyphenyl)-5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(SC(C)c3nnc(-c4ccc(C)cc4)o3)o2)cc1OC
InChIInChI=1S/C21H20N4O4S/c1-12-5-7-14(8-6-12)19-23-22-18(28-19)13(2)30-21-25-24-20(29-21)15-9-10-16(26-3)17(11-15)27-4/h5-11,13H,1-4H3
InChIKeyNAUGQZLBDVXEHM-UHFFFAOYSA-N
XLogP4.97
TPSA96.30 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-(4-methoxyphenyl)-5-[(1R)-1-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-1,3,4-oxadiazole
CID 8582003
2-(3,4-dimethoxyphenyl)-5-[(1R)-1-phenylethyl]sulfanyl-1,3,4-oxadiazole
CID 9362117
2-(3,4-dimethylphenyl)-5-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,3,4-oxadiazole
CID 7629590
2-(3-methylphenyl)-5-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,3,4-oxadiazole
CID 7629943
2-(3-chlorophenyl)-5-[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1,3,4-oxadiazole
CID 8644330
2-(4-methoxyphenyl)-5-[(1R)-1-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-1,3,4-oxadiazole
CID 38843324
2-[(4-methylphenoxy)methyl]-5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-1,3,4-oxadiazole
CID 55602706
2-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole
CID 60558824
2-(4-fluorophenyl)-5-[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,3,4-oxadiazole
CID 7628166
2-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 19554615
(2S)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylpropan-1-one
CID 9362198
2-[1-(2-methoxyphenyl)sulfanylethyl]-5-phenyl-1,3,4-oxadiazole
CID 60593890

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-1,3,4-oxadiazole (CID 55390132) is 2-(3,4-dimethoxyphenyl)-5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-1,3,4-oxadiazole is COc1ccc(-c2nnc(SC(C)c3nnc(-c4ccc(C)cc4)o3)o2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is NAUGQZLBDVXEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S/c1-12-5-7-14(8-6-12)19-23-22-18(28-19)13(2)30-21-25-24-20(29-21)15-9-10-16(26-3)17(11-15)27-4/h5-11,13H,1-4H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-1,3,4-oxadiazole?
2-(3,4-dimethoxyphenyl)-5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 424.48 g/mol, XLogP of 4.97, 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)-5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 55390132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).