N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide

C18H15N3O5 — CID 2992175

IUPACN-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(-c2noc(CNC(=O)c3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C18H15N3O5/c1-23-13-5-2-11(3-6-13)17-20-16(26-21-17)9-19-18(22)12-4-7-14-15(8-12)25-10-24-14/h2-8H,9-10H2,1H3,(H,19,22)
InChIKeyTZHWENPXEDWYCY-UHFFFAOYSA-N
MW353.33 g/mol
LogP2.40
Rot. Bonds5

About N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide

N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 2992175) has the molecular formula C18H15N3O5 and a molecular weight of 353.33 g/mol. Its IUPAC name is N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID2992175
Molecular FormulaC18H15N3O5
Molecular Weight353.33 g/mol
Exact Mass353.10
IUPAC NameN-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(-c2noc(CNC(=O)c3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C18H15N3O5/c1-23-13-5-2-11(3-6-13)17-20-16(26-21-17)9-19-18(22)12-4-7-14-15(8-12)25-10-24-14/h2-8H,9-10H2,1H3,(H,19,22)
InChIKeyTZHWENPXEDWYCY-UHFFFAOYSA-N
XLogP2.40
TPSA95.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide (CID 2992175) is N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide is COc1ccc(-c2noc(CNC(=O)c3ccc4c(c3)OCO4)n2)cc1.
What is the InChIKey of N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is TZHWENPXEDWYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O5/c1-23-13-5-2-11(3-6-13)17-20-16(26-21-17)9-19-18(22)12-4-7-14-15(8-12)25-10-24-14/h2-8H,9-10H2,1H3,(H,19,22).
What are the key properties of N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide?
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 353.33 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 2992175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).