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

C24H19N3O5 — CID 3237822

IUPACN-[4-[5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1ccccc1OCc1nc(-c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)no1
InChIInChI=1S/C24H19N3O5/c1-15-4-2-3-5-19(15)29-13-22-26-23(27-32-22)16-6-9-18(10-7-16)25-24(28)17-8-11-20-21(12-17)31-14-30-20/h2-12H,13-14H2,1H3,(H,25,28)
InChIKeyQNHKZQFIYNROKT-UHFFFAOYSA-N
MW429.43 g/mol
LogP4.61
Rot. Bonds6

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

N-[4-[5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 3237822) has the molecular formula C24H19N3O5 and a molecular weight of 429.43 g/mol. Its IUPAC name is N-[4-[5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID3237822
Molecular FormulaC24H19N3O5
Molecular Weight429.43 g/mol
Exact Mass429.13
IUPAC NameN-[4-[5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1ccccc1OCc1nc(-c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)no1
InChIInChI=1S/C24H19N3O5/c1-15-4-2-3-5-19(15)29-13-22-26-23(27-32-22)16-6-9-18(10-7-16)25-24(28)17-8-11-20-21(12-17)31-14-30-20/h2-12H,13-14H2,1H3,(H,25,28)
InChIKeyQNHKZQFIYNROKT-UHFFFAOYSA-N
XLogP4.61
TPSA95.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[4-[5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,3-benzodioxole-5-carboxamide (CID 3237822) is N-[4-[5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[4-[5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[4-[5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,3-benzodioxole-5-carboxamide is Cc1ccccc1OCc1nc(-c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)no1.
What is the InChIKey of N-[4-[5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is QNHKZQFIYNROKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O5/c1-15-4-2-3-5-19(15)29-13-22-26-23(27-32-22)16-6-9-18(10-7-16)25-24(28)17-8-11-20-21(12-17)31-14-30-20/h2-12H,13-14H2,1H3,(H,25,28).
What are the key properties of N-[4-[5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,3-benzodioxole-5-carboxamide?
N-[4-[5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 429.43 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 3237822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).