N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-3,4,5-triethoxybenzamide

C23H25N3O7 — CID 41179166

IUPACN-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)Nc2nnc(Cc3ccc4c(c3)OCO4)o2)cc(OCC)c1OCC
InChIInChI=1S/C23H25N3O7/c1-4-28-18-11-15(12-19(29-5-2)21(18)30-6-3)22(27)24-23-26-25-20(33-23)10-14-7-8-16-17(9-14)32-13-31-16/h7-9,11-12H,4-6,10,13H2,1-3H3,(H,24,26,27)
InChIKeyRDSVYTAXLFGUCS-UHFFFAOYSA-N
MW455.47 g/mol
LogP3.84
Rot. Bonds10

About N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-3,4,5-triethoxybenzamide

N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-3,4,5-triethoxybenzamide (PubChem CID 41179166) has the molecular formula C23H25N3O7 and a molecular weight of 455.47 g/mol. Its IUPAC name is N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-3,4,5-triethoxybenzamide.

Molecular Properties

Compound NameN-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-3,4,5-triethoxybenzamide
PubChem CID41179166
Molecular FormulaC23H25N3O7
Molecular Weight455.47 g/mol
Exact Mass455.17
IUPAC NameN-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)Nc2nnc(Cc3ccc4c(c3)OCO4)o2)cc(OCC)c1OCC
InChIInChI=1S/C23H25N3O7/c1-4-28-18-11-15(12-19(29-5-2)21(18)30-6-3)22(27)24-23-26-25-20(33-23)10-14-7-8-16-17(9-14)32-13-31-16/h7-9,11-12H,4-6,10,13H2,1-3H3,(H,24,26,27)
InChIKeyRDSVYTAXLFGUCS-UHFFFAOYSA-N
XLogP3.84
TPSA114.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3,4,5-triethoxy-N-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43973248
N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3,4-oxadiazol-2-yl]-4-ethoxybenzamide
CID 41226142
N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-4-benzoylbenzamide
CID 41179053
N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-4-(diethylsulfamoyl)benzamide
CID 41179038
N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-4-nitrobenzamide
CID 41179036
N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-4-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 41179087
N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide
CID 41179060
4-chloro-N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 41179333
N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-2-(4-methylphenyl)acetamide
CID 16820716
N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-2,4-dimethylbenzamide
CID 41179193
N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 41179182
N-[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 43973761

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-3,4,5-triethoxybenzamide?
The IUPAC name of N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-3,4,5-triethoxybenzamide (CID 41179166) is N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-3,4,5-triethoxybenzamide.
What is the SMILES notation for N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-3,4,5-triethoxybenzamide?
The canonical SMILES for N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-3,4,5-triethoxybenzamide is CCOc1cc(C(=O)Nc2nnc(Cc3ccc4c(c3)OCO4)o2)cc(OCC)c1OCC.
What is the InChIKey of N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-3,4,5-triethoxybenzamide?
The InChIKey is RDSVYTAXLFGUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O7/c1-4-28-18-11-15(12-19(29-5-2)21(18)30-6-3)22(27)24-23-26-25-20(33-23)10-14-7-8-16-17(9-14)32-13-31-16/h7-9,11-12H,4-6,10,13H2,1-3H3,(H,24,26,27).
What are the key properties of N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-3,4,5-triethoxybenzamide?
N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-3,4,5-triethoxybenzamide has a molecular weight of 455.47 g/mol, XLogP of 3.84, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-3,4,5-triethoxybenzamide is sourced from PubChem (CID 41179166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).