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

C22H18BrN3O6 — CID 1292281

IUPAC5-bromo-N-[4-[5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]furan-2-carboxamide
SMILESCOc1cc(-c2nc(-c3ccc(NC(=O)c4ccc(Br)o4)cc3)no2)cc(OC)c1OC
InChIInChI=1S/C22H18BrN3O6/c1-28-16-10-13(11-17(29-2)19(16)30-3)22-25-20(26-32-22)12-4-6-14(7-5-12)24-21(27)15-8-9-18(23)31-15/h4-11H,1-3H3,(H,24,27)
InChIKeyLYUOFPHCCSWVLQ-UHFFFAOYSA-N
MW500.31 g/mol
LogP5.04
Rot. Bonds7

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

5-bromo-N-[4-[5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]furan-2-carboxamide (PubChem CID 1292281) has the molecular formula C22H18BrN3O6 and a molecular weight of 500.31 g/mol. Its IUPAC name is 5-bromo-N-[4-[5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[4-[5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]furan-2-carboxamide
PubChem CID1292281
Molecular FormulaC22H18BrN3O6
Molecular Weight500.31 g/mol
Exact Mass499.04
IUPAC Name5-bromo-N-[4-[5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]furan-2-carboxamide
SMILESCOc1cc(-c2nc(-c3ccc(NC(=O)c4ccc(Br)o4)cc3)no2)cc(OC)c1OC
InChIInChI=1S/C22H18BrN3O6/c1-28-16-10-13(11-17(29-2)19(16)30-3)22-25-20(26-32-22)12-4-6-14(7-5-12)24-21(27)15-8-9-18(23)31-15/h4-11H,1-3H3,(H,24,27)
InChIKeyLYUOFPHCCSWVLQ-UHFFFAOYSA-N
XLogP5.04
TPSA108.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.31
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-[5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[4-[5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]furan-2-carboxamide (CID 1292281) is 5-bromo-N-[4-[5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[4-[5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[4-[5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]furan-2-carboxamide is COc1cc(-c2nc(-c3ccc(NC(=O)c4ccc(Br)o4)cc3)no2)cc(OC)c1OC.
What is the InChIKey of 5-bromo-N-[4-[5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]furan-2-carboxamide?
The InChIKey is LYUOFPHCCSWVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN3O6/c1-28-16-10-13(11-17(29-2)19(16)30-3)22-25-20(26-32-22)12-4-6-14(7-5-12)24-21(27)15-8-9-18(23)31-15/h4-11H,1-3H3,(H,24,27).
What are the key properties of 5-bromo-N-[4-[5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]furan-2-carboxamide?
5-bromo-N-[4-[5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]furan-2-carboxamide has a molecular weight of 500.31 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-[5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 1292281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).