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

C21H16N4O6 — CID 41179087

IUPACN-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-4-(2,5-dioxopyrrolidin-1-yl)benzamide
SMILESO=C(Nc1nnc(Cc2ccc3c(c2)OCO3)o1)c1ccc(N2C(=O)CCC2=O)cc1
InChIInChI=1S/C21H16N4O6/c26-18-7-8-19(27)25(18)14-4-2-13(3-5-14)20(28)22-21-24-23-17(31-21)10-12-1-6-15-16(9-12)30-11-29-15/h1-6,9H,7-8,10-11H2,(H,22,24,28)
InChIKeyGUNXPZDAUAQICV-UHFFFAOYSA-N
MW420.38 g/mol
LogP2.29
Rot. Bonds5

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

N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-4-(2,5-dioxopyrrolidin-1-yl)benzamide (PubChem CID 41179087) has the molecular formula C21H16N4O6 and a molecular weight of 420.38 g/mol. Its IUPAC name is N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-4-(2,5-dioxopyrrolidin-1-yl)benzamide.

Molecular Properties

Compound NameN-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-4-(2,5-dioxopyrrolidin-1-yl)benzamide
PubChem CID41179087
Molecular FormulaC21H16N4O6
Molecular Weight420.38 g/mol
Exact Mass420.11
IUPAC NameN-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-4-(2,5-dioxopyrrolidin-1-yl)benzamide
SMILESO=C(Nc1nnc(Cc2ccc3c(c2)OCO3)o1)c1ccc(N2C(=O)CCC2=O)cc1
InChIInChI=1S/C21H16N4O6/c26-18-7-8-19(27)25(18)14-4-2-13(3-5-14)20(28)22-21-24-23-17(31-21)10-12-1-6-15-16(9-12)30-11-29-15/h1-6,9H,7-8,10-11H2,(H,22,24,28)
InChIKeyGUNXPZDAUAQICV-UHFFFAOYSA-N
XLogP2.29
TPSA123.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.38
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

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-nitrobenzamide
CID 41179036
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]-4-(diethylsulfamoyl)benzamide
CID 41179038
N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-3,4,5-triethoxybenzamide
CID 41179166
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]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 41179127
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-(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]-2-(4-methylphenyl)acetamide
CID 16820716
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]-4-(2,5-dioxopyrrolidin-1-yl)benzamide?
The IUPAC name of N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-4-(2,5-dioxopyrrolidin-1-yl)benzamide (CID 41179087) is N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-4-(2,5-dioxopyrrolidin-1-yl)benzamide.
What is the SMILES notation for N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-4-(2,5-dioxopyrrolidin-1-yl)benzamide?
The canonical SMILES for N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-4-(2,5-dioxopyrrolidin-1-yl)benzamide is O=C(Nc1nnc(Cc2ccc3c(c2)OCO3)o1)c1ccc(N2C(=O)CCC2=O)cc1.
What is the InChIKey of N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-4-(2,5-dioxopyrrolidin-1-yl)benzamide?
The InChIKey is GUNXPZDAUAQICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O6/c26-18-7-8-19(27)25(18)14-4-2-13(3-5-14)20(28)22-21-24-23-17(31-21)10-12-1-6-15-16(9-12)30-11-29-15/h1-6,9H,7-8,10-11H2,(H,22,24,28).
What are the key properties of N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-4-(2,5-dioxopyrrolidin-1-yl)benzamide?
N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-4-(2,5-dioxopyrrolidin-1-yl)benzamide has a molecular weight of 420.38 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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]-4-(2,5-dioxopyrrolidin-1-yl)benzamide is sourced from PubChem (CID 41179087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).