2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(furan-2-ylmethyl)benzamide

C22H19N3O5 — CID 2000593

IUPAC2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(furan-2-ylmethyl)benzamide
SMILESCOc1ccc(-c2noc(-c3ccccc3C(=O)NCc3ccco3)n2)cc1OC
InChIInChI=1S/C22H19N3O5/c1-27-18-10-9-14(12-19(18)28-2)20-24-22(30-25-20)17-8-4-3-7-16(17)21(26)23-13-15-6-5-11-29-15/h3-12H,13H2,1-2H3,(H,23,26)
InChIKeyJUTVWBJOACICPK-UHFFFAOYSA-N
MW405.41 g/mol
LogP3.94
Rot. Bonds7

About 2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(furan-2-ylmethyl)benzamide

2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(furan-2-ylmethyl)benzamide (PubChem CID 2000593) has the molecular formula C22H19N3O5 and a molecular weight of 405.41 g/mol. Its IUPAC name is 2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(furan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(furan-2-ylmethyl)benzamide
PubChem CID2000593
Molecular FormulaC22H19N3O5
Molecular Weight405.41 g/mol
Exact Mass405.13
IUPAC Name2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(furan-2-ylmethyl)benzamide
SMILESCOc1ccc(-c2noc(-c3ccccc3C(=O)NCc3ccco3)n2)cc1OC
InChIInChI=1S/C22H19N3O5/c1-27-18-10-9-14(12-19(18)28-2)20-24-22(30-25-20)17-8-4-3-7-16(17)21(26)23-13-15-6-5-11-29-15/h3-12H,13H2,1-2H3,(H,23,26)
InChIKeyJUTVWBJOACICPK-UHFFFAOYSA-N
XLogP3.94
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(furan-2-ylmethyl)benzamide?
The IUPAC name of 2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(furan-2-ylmethyl)benzamide (CID 2000593) is 2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(furan-2-ylmethyl)benzamide.
What is the SMILES notation for 2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(furan-2-ylmethyl)benzamide?
The canonical SMILES for 2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(furan-2-ylmethyl)benzamide is COc1ccc(-c2noc(-c3ccccc3C(=O)NCc3ccco3)n2)cc1OC.
What is the InChIKey of 2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(furan-2-ylmethyl)benzamide?
The InChIKey is JUTVWBJOACICPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5/c1-27-18-10-9-14(12-19(18)28-2)20-24-22(30-25-20)17-8-4-3-7-16(17)21(26)23-13-15-6-5-11-29-15/h3-12H,13H2,1-2H3,(H,23,26).
What are the key properties of 2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(furan-2-ylmethyl)benzamide?
2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(furan-2-ylmethyl)benzamide has a molecular weight of 405.41 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(furan-2-ylmethyl)benzamide is sourced from PubChem (CID 2000593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).