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

C23H17N3O4 — CID 1292146

IUPACN-[4-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1ccccc1-c1nc(-c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)no1
InChIInChI=1S/C23H17N3O4/c1-14-4-2-3-5-18(14)23-25-21(26-30-23)15-6-9-17(10-7-15)24-22(27)16-8-11-19-20(12-16)29-13-28-19/h2-12H,13H2,1H3,(H,24,27)
InChIKeyARRJDAAWXQRBKY-UHFFFAOYSA-N
MW399.41 g/mol
LogP4.69
Rot. Bonds4

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

N-[4-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 1292146) has the molecular formula C23H17N3O4 and a molecular weight of 399.41 g/mol. Its IUPAC name is N-[4-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID1292146
Molecular FormulaC23H17N3O4
Molecular Weight399.41 g/mol
Exact Mass399.12
IUPAC NameN-[4-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1ccccc1-c1nc(-c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)no1
InChIInChI=1S/C23H17N3O4/c1-14-4-2-3-5-18(14)23-25-21(26-30-23)15-6-9-17(10-7-15)24-22(27)16-8-11-19-20(12-16)29-13-28-19/h2-12H,13H2,1H3,(H,24,27)
InChIKeyARRJDAAWXQRBKY-UHFFFAOYSA-N
XLogP4.69
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[4-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,3-benzodioxole-5-carboxamide (CID 1292146) is N-[4-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[4-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[4-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,3-benzodioxole-5-carboxamide is Cc1ccccc1-c1nc(-c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)no1.
What is the InChIKey of N-[4-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is ARRJDAAWXQRBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O4/c1-14-4-2-3-5-18(14)23-25-21(26-30-23)15-6-9-17(10-7-15)24-22(27)16-8-11-19-20(12-16)29-13-28-19/h2-12H,13H2,1H3,(H,24,27).
What are the key properties of N-[4-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,3-benzodioxole-5-carboxamide?
N-[4-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 399.41 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 1292146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).