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

C21H16BrN3O4 — CID 3235646

IUPAC5-bromo-N-[4-[5-(2-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]furan-2-carboxamide
SMILESCCOc1ccccc1-c1nc(-c2ccc(NC(=O)c3ccc(Br)o3)cc2)no1
InChIInChI=1S/C21H16BrN3O4/c1-2-27-16-6-4-3-5-15(16)21-24-19(25-29-21)13-7-9-14(10-8-13)23-20(26)17-11-12-18(22)28-17/h3-12H,2H2,1H3,(H,23,26)
InChIKeyDTNAKJUXVOOQII-UHFFFAOYSA-N
MW454.28 g/mol
LogP5.41
Rot. Bonds6

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

5-bromo-N-[4-[5-(2-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]furan-2-carboxamide (PubChem CID 3235646) has the molecular formula C21H16BrN3O4 and a molecular weight of 454.28 g/mol. Its IUPAC name is 5-bromo-N-[4-[5-(2-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[4-[5-(2-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]furan-2-carboxamide
PubChem CID3235646
Molecular FormulaC21H16BrN3O4
Molecular Weight454.28 g/mol
Exact Mass453.03
IUPAC Name5-bromo-N-[4-[5-(2-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]furan-2-carboxamide
SMILESCCOc1ccccc1-c1nc(-c2ccc(NC(=O)c3ccc(Br)o3)cc2)no1
InChIInChI=1S/C21H16BrN3O4/c1-2-27-16-6-4-3-5-15(16)21-24-19(25-29-21)13-7-9-14(10-8-13)23-20(26)17-11-12-18(22)28-17/h3-12H,2H2,1H3,(H,23,26)
InChIKeyDTNAKJUXVOOQII-UHFFFAOYSA-N
XLogP5.41
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.28
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-[5-(2-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[4-[5-(2-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]furan-2-carboxamide (CID 3235646) is 5-bromo-N-[4-[5-(2-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[4-[5-(2-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[4-[5-(2-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]furan-2-carboxamide is CCOc1ccccc1-c1nc(-c2ccc(NC(=O)c3ccc(Br)o3)cc2)no1.
What is the InChIKey of 5-bromo-N-[4-[5-(2-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]furan-2-carboxamide?
The InChIKey is DTNAKJUXVOOQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN3O4/c1-2-27-16-6-4-3-5-15(16)21-24-19(25-29-21)13-7-9-14(10-8-13)23-20(26)17-11-12-18(22)28-17/h3-12H,2H2,1H3,(H,23,26).
What are the key properties of 5-bromo-N-[4-[5-(2-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]furan-2-carboxamide?
5-bromo-N-[4-[5-(2-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]furan-2-carboxamide has a molecular weight of 454.28 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-[5-(2-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 3235646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).