N-(1,3-benzodioxol-5-ylmethyl)-5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazole-2-carboxamide

C20H19N3O6 — CID 16762205

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazole-2-carboxamide
SMILESCOc1ccc(Cc2nnc(C(=O)NCc3ccc4c(c3)OCO4)o2)cc1OC
InChIInChI=1S/C20H19N3O6/c1-25-14-5-3-12(7-16(14)26-2)9-18-22-23-20(29-18)19(24)21-10-13-4-6-15-17(8-13)28-11-27-15/h3-8H,9-11H2,1-2H3,(H,21,24)
InChIKeyMZICSEBUVSDKIT-UHFFFAOYSA-N
MW397.39 g/mol
LogP2.34
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazole-2-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 16762205) has the molecular formula C20H19N3O6 and a molecular weight of 397.39 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazole-2-carboxamide
PubChem CID16762205
Molecular FormulaC20H19N3O6
Molecular Weight397.39 g/mol
Exact Mass397.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazole-2-carboxamide
SMILESCOc1ccc(Cc2nnc(C(=O)NCc3ccc4c(c3)OCO4)o2)cc1OC
InChIInChI=1S/C20H19N3O6/c1-25-14-5-3-12(7-16(14)26-2)9-18-22-23-20(29-18)19(24)21-10-13-4-6-15-17(8-13)28-11-27-15/h3-8H,9-11H2,1-2H3,(H,21,24)
InChIKeyMZICSEBUVSDKIT-UHFFFAOYSA-N
XLogP2.34
TPSA104.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(1,3-benzodioxol-5-ylmethyl)-5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazole-2-carboxamide with MolForge

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Related Compounds

hClpP-activator-D9
CID 22431749
N-[2-(3,4-diethoxyphenyl)ethyl]-5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide
CID 5308048
3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-ethyl-N-(tetrahydrofuran-2-ylmethyl)propanamide
CID 16187593
N-((5-((2-((benzo[d][1,3]dioxol-5-ylmethyl)amino)-2-oxoethyl)thio)-1,3,4-oxadiazol-2-yl)methyl)benzamide
CID 16832761
Sdccgsbi-0116875.P001
CID 24793057
3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-(2-phenylethyl)propanamide
CID 24793106
3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 24818897
N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 2548280
N-(2,2-diethoxyethyl)-5-(3,4,5-trimethoxybenzyl)-1,3,4-oxadiazole-2-carboxamide
CID 16193513
3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(2,4-dimethoxyphenyl)ethyl]propanamide
CID 24791366
N-(1,3-benzodioxol-5-ylmethyl)-5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide
CID 5308274
N-(1,3-benzodioxol-5-ylmethyl)-5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide
CID 5309976

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazole-2-carboxamide (CID 16762205) is N-(1,3-benzodioxol-5-ylmethyl)-5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazole-2-carboxamide is COc1ccc(Cc2nnc(C(=O)NCc3ccc4c(c3)OCO4)o2)cc1OC.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is MZICSEBUVSDKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O6/c1-25-14-5-3-12(7-16(14)26-2)9-18-22-23-20(29-18)19(24)21-10-13-4-6-15-17(8-13)28-11-27-15/h3-8H,9-11H2,1-2H3,(H,21,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazole-2-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 397.39 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 16762205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).