5-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-1,3,4-oxadiazole-2-carboxamide

C18H15N3O4 — CID 22431896

IUPAC5-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-1,3,4-oxadiazole-2-carboxamide
SMILESO=C(NCc1ccccc1)c1nnc(Cc2ccc3c(c2)OCO3)o1
InChIInChI=1S/C18H15N3O4/c22-17(19-10-12-4-2-1-3-5-12)18-21-20-16(25-18)9-13-6-7-14-15(8-13)24-11-23-14/h1-8H,9-11H2,(H,19,22)
InChIKeyPXKHGXJGJYJESO-UHFFFAOYSA-N
MW337.34 g/mol
LogP2.32
Rot. Bonds5

About 5-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-1,3,4-oxadiazole-2-carboxamide

5-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-1,3,4-oxadiazole-2-carboxamide (PubChem CID 22431896) has the molecular formula C18H15N3O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-1,3,4-oxadiazole-2-carboxamide
PubChem CID22431896
Molecular FormulaC18H15N3O4
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC Name5-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-1,3,4-oxadiazole-2-carboxamide
SMILESO=C(NCc1ccccc1)c1nnc(Cc2ccc3c(c2)OCO3)o1
InChIInChI=1S/C18H15N3O4/c22-17(19-10-12-4-2-1-3-5-12)18-21-20-16(25-18)9-13-6-7-14-15(8-13)24-11-23-14/h1-8H,9-11H2,(H,19,22)
InChIKeyPXKHGXJGJYJESO-UHFFFAOYSA-N
XLogP2.32
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-1,3,4-oxadiazole-2-carboxamide (CID 22431896) is 5-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-1,3,4-oxadiazole-2-carboxamide is O=C(NCc1ccccc1)c1nnc(Cc2ccc3c(c2)OCO3)o1.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is PXKHGXJGJYJESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4/c22-17(19-10-12-4-2-1-3-5-12)18-21-20-16(25-18)9-13-6-7-14-15(8-13)24-11-23-14/h1-8H,9-11H2,(H,19,22).
What are the key properties of 5-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-1,3,4-oxadiazole-2-carboxamide?
5-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 337.34 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 22431896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).