2-(3,4-dimethoxyphenyl)-5-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole

C21H23N3O6S — CID 53098024

IUPAC2-(3,4-dimethoxyphenyl)-5-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(-c3ccc(OC)c(S(=O)(=O)N4CCCC4)c3)o2)cc1OC
InChIInChI=1S/C21H23N3O6S/c1-27-16-8-6-14(12-18(16)29-3)20-22-23-21(30-20)15-7-9-17(28-2)19(13-15)31(25,26)24-10-4-5-11-24/h6-9,12-13H,4-5,10-11H2,1-3H3
InChIKeyIIJREHLTQNVGMK-UHFFFAOYSA-N
MW445.50 g/mol
LogP3.21
Rot. Bonds7

About 2-(3,4-dimethoxyphenyl)-5-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole

2-(3,4-dimethoxyphenyl)-5-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole (PubChem CID 53098024) has the molecular formula C21H23N3O6S and a molecular weight of 445.50 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-5-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-5-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole
PubChem CID53098024
Molecular FormulaC21H23N3O6S
Molecular Weight445.50 g/mol
Exact Mass445.13
IUPAC Name2-(3,4-dimethoxyphenyl)-5-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(-c3ccc(OC)c(S(=O)(=O)N4CCCC4)c3)o2)cc1OC
InChIInChI=1S/C21H23N3O6S/c1-27-16-8-6-14(12-18(16)29-3)20-22-23-21(30-20)15-7-9-17(28-2)19(13-15)31(25,26)24-10-4-5-11-24/h6-9,12-13H,4-5,10-11H2,1-3H3
InChIKeyIIJREHLTQNVGMK-UHFFFAOYSA-N
XLogP3.21
TPSA103.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[5-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-methylphenyl]sulfonylmorpholine
CID 53098016
N-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide
CID 5079667
2-[4-methyl-3-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 53098002
1-(5-ethyl-2-methoxyphenyl)sulfonylpyrrolidine
CID 6457843
1-(5-tert-butyl-2-methoxyphenyl)sulfonylpyrrolidine
CID 935087
2-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-5-(4-fluorophenyl)-1,3,4-oxadiazole
CID 53009753
1-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 39382905
1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine
CID 849991
1-(5-chloro-2-methoxyphenyl)sulfonylpiperidine
CID 757936
2-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 53098039
5,6,7,8-tetramethoxy-2-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)chromen-4-one
CID 141103639
2-(2-chlorophenyl)-5-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole
CID 53097974

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-5-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-5-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole (CID 53098024) is 2-(3,4-dimethoxyphenyl)-5-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-5-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-5-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole is COc1ccc(-c2nnc(-c3ccc(OC)c(S(=O)(=O)N4CCCC4)c3)o2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-5-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole?
The InChIKey is IIJREHLTQNVGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6S/c1-27-16-8-6-14(12-18(16)29-3)20-22-23-21(30-20)15-7-9-17(28-2)19(13-15)31(25,26)24-10-4-5-11-24/h6-9,12-13H,4-5,10-11H2,1-3H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-5-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole?
2-(3,4-dimethoxyphenyl)-5-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole has a molecular weight of 445.50 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-5-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 53098024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).