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

C19H17N3O4 — CID 41179193

IUPACN-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-2,4-dimethylbenzamide
SMILESCc1ccc(C(=O)Nc2nnc(Cc3ccc4c(c3)OCO4)o2)c(C)c1
InChIInChI=1S/C19H17N3O4/c1-11-3-5-14(12(2)7-11)18(23)20-19-22-21-17(26-19)9-13-4-6-15-16(8-13)25-10-24-15/h3-8H,9-10H2,1-2H3,(H,20,22,23)
InChIKeyMOILHKIVMVJQCQ-UHFFFAOYSA-N
MW351.36 g/mol
LogP3.26
Rot. Bonds4

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

N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-2,4-dimethylbenzamide (PubChem CID 41179193) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-2,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-2,4-dimethylbenzamide
PubChem CID41179193
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC NameN-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-2,4-dimethylbenzamide
SMILESCc1ccc(C(=O)Nc2nnc(Cc3ccc4c(c3)OCO4)o2)c(C)c1
InChIInChI=1S/C19H17N3O4/c1-11-3-5-14(12(2)7-11)18(23)20-19-22-21-17(26-19)9-13-4-6-15-16(8-13)25-10-24-15/h3-8H,9-10H2,1-2H3,(H,20,22,23)
InChIKeyMOILHKIVMVJQCQ-UHFFFAOYSA-N
XLogP3.26
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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]-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]-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 41179182
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]-4-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 41179087
4-chloro-N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 41179333
2-(1,3-benzodioxol-5-yl)-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
CID 43973406
N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide
CID 41179060
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-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 41179127

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-2,4-dimethylbenzamide?
The IUPAC name of N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-2,4-dimethylbenzamide (CID 41179193) is N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-2,4-dimethylbenzamide.
What is the SMILES notation for N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-2,4-dimethylbenzamide?
The canonical SMILES for N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-2,4-dimethylbenzamide is Cc1ccc(C(=O)Nc2nnc(Cc3ccc4c(c3)OCO4)o2)c(C)c1.
What is the InChIKey of N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-2,4-dimethylbenzamide?
The InChIKey is MOILHKIVMVJQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-11-3-5-14(12(2)7-11)18(23)20-19-22-21-17(26-19)9-13-4-6-15-16(8-13)25-10-24-15/h3-8H,9-10H2,1-2H3,(H,20,22,23).
What are the key properties of N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-2,4-dimethylbenzamide?
N-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-2,4-dimethylbenzamide has a molecular weight of 351.36 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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]-2,4-dimethylbenzamide is sourced from PubChem (CID 41179193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).