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

C20H14BrN3O3 — CID 5070905

IUPAC5-bromo-N-[4-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]furan-2-carboxamide
SMILESCc1ccccc1-c1nc(-c2ccc(NC(=O)c3ccc(Br)o3)cc2)no1
InChIInChI=1S/C20H14BrN3O3/c1-12-4-2-3-5-15(12)20-23-18(24-27-20)13-6-8-14(9-7-13)22-19(25)16-10-11-17(21)26-16/h2-11H,1H3,(H,22,25)
InChIKeyOBPNRGGUFSHYKJ-UHFFFAOYSA-N
MW424.25 g/mol
LogP5.32
Rot. Bonds4

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

5-bromo-N-[4-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]furan-2-carboxamide (PubChem CID 5070905) has the molecular formula C20H14BrN3O3 and a molecular weight of 424.25 g/mol. Its IUPAC name is 5-bromo-N-[4-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[4-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]furan-2-carboxamide
PubChem CID5070905
Molecular FormulaC20H14BrN3O3
Molecular Weight424.25 g/mol
Exact Mass423.02
IUPAC Name5-bromo-N-[4-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]furan-2-carboxamide
SMILESCc1ccccc1-c1nc(-c2ccc(NC(=O)c3ccc(Br)o3)cc2)no1
InChIInChI=1S/C20H14BrN3O3/c1-12-4-2-3-5-15(12)20-23-18(24-27-20)13-6-8-14(9-7-13)22-19(25)16-10-11-17(21)26-16/h2-11H,1H3,(H,22,25)
InChIKeyOBPNRGGUFSHYKJ-UHFFFAOYSA-N
XLogP5.32
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.25
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[4-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]furan-2-carboxamide (CID 5070905) is 5-bromo-N-[4-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[4-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[4-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]furan-2-carboxamide is Cc1ccccc1-c1nc(-c2ccc(NC(=O)c3ccc(Br)o3)cc2)no1.
What is the InChIKey of 5-bromo-N-[4-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]furan-2-carboxamide?
The InChIKey is OBPNRGGUFSHYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrN3O3/c1-12-4-2-3-5-15(12)20-23-18(24-27-20)13-6-8-14(9-7-13)22-19(25)16-10-11-17(21)26-16/h2-11H,1H3,(H,22,25).
What are the key properties of 5-bromo-N-[4-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]furan-2-carboxamide?
5-bromo-N-[4-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]furan-2-carboxamide has a molecular weight of 424.25 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 5070905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).