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

C18H14FN3O5 — CID 29131582

IUPAC3-(1,3-benzodioxol-5-yloxymethyl)-N-[(4-fluorophenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1nc(COc2ccc3c(c2)OCO3)no1
InChIInChI=1S/C18H14FN3O5/c19-12-3-1-11(2-4-12)8-20-17(23)18-21-16(22-27-18)9-24-13-5-6-14-15(7-13)26-10-25-14/h1-7H,8-10H2,(H,20,23)
InChIKeyLMKWRHWNEAUQCY-UHFFFAOYSA-N
MW371.32 g/mol
LogP2.45
Rot. Bonds6

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

3-(1,3-benzodioxol-5-yloxymethyl)-N-[(4-fluorophenyl)methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 29131582) has the molecular formula C18H14FN3O5 and a molecular weight of 371.32 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yloxymethyl)-N-[(4-fluorophenyl)methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yloxymethyl)-N-[(4-fluorophenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID29131582
Molecular FormulaC18H14FN3O5
Molecular Weight371.32 g/mol
Exact Mass371.09
IUPAC Name3-(1,3-benzodioxol-5-yloxymethyl)-N-[(4-fluorophenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1nc(COc2ccc3c(c2)OCO3)no1
InChIInChI=1S/C18H14FN3O5/c19-12-3-1-11(2-4-12)8-20-17(23)18-21-16(22-27-18)9-24-13-5-6-14-15(7-13)26-10-25-14/h1-7H,8-10H2,(H,20,23)
InChIKeyLMKWRHWNEAUQCY-UHFFFAOYSA-N
XLogP2.45
TPSA95.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.32
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yloxymethyl)-N-[(4-fluorophenyl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yloxymethyl)-N-[(4-fluorophenyl)methyl]-1,2,4-oxadiazole-5-carboxamide (CID 29131582) is 3-(1,3-benzodioxol-5-yloxymethyl)-N-[(4-fluorophenyl)methyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yloxymethyl)-N-[(4-fluorophenyl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yloxymethyl)-N-[(4-fluorophenyl)methyl]-1,2,4-oxadiazole-5-carboxamide is O=C(NCc1ccc(F)cc1)c1nc(COc2ccc3c(c2)OCO3)no1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yloxymethyl)-N-[(4-fluorophenyl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is LMKWRHWNEAUQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O5/c19-12-3-1-11(2-4-12)8-20-17(23)18-21-16(22-27-18)9-24-13-5-6-14-15(7-13)26-10-25-14/h1-7H,8-10H2,(H,20,23).
What are the key properties of 3-(1,3-benzodioxol-5-yloxymethyl)-N-[(4-fluorophenyl)methyl]-1,2,4-oxadiazole-5-carboxamide?
3-(1,3-benzodioxol-5-yloxymethyl)-N-[(4-fluorophenyl)methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 371.32 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yloxymethyl)-N-[(4-fluorophenyl)methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 29131582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).