2-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile

C21H15BrN4O3 — CID 50752797

About 2-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile

2-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile (PubChem CID 50752797) has the molecular formula C21H15BrN4O3 and a molecular weight of 451.28 g/mol. Its IUPAC name is 2-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile.

Molecular Properties

• Compound Name: 2-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile
• PubChem CID: 50752797
• Molecular Formula: C21H15BrN4O3
• Molecular Weight: 451.28 g/mol
• Exact Mass: 450.03
• IUPAC Name: 2-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile
• SMILES: N#Cc1nc(-c2ccc(COc3ccc(Br)cc3)o2)oc1NCc1cccnc1
• InChI: InChI=1S/C21H15BrN4O3/c22-15-3-5-16(6-4-15)27-13-17-7-8-19(28-17)21-26-18(10-23)20(29-21)25-12-14-2-1-9-24-11-14/h1-9,11,25H,12-13H2
• InChIKey: DBRZPZIWXMNBCI-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 97.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.28
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile?

The IUPAC name of 2-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile (CID 50752797) is 2-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile.

What is the SMILES notation for 2-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile?

The canonical SMILES for 2-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile is N#Cc1nc(-c2ccc(COc3ccc(Br)cc3)o2)oc1NCc1cccnc1.

What is the InChIKey of 2-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile?

The InChIKey is DBRZPZIWXMNBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN4O3/c22-15-3-5-16(6-4-15)27-13-17-7-8-19(28-17)21-26-18(10-23)20(29-21)25-12-14-2-1-9-24-11-14/h1-9,11,25H,12-13H2.

What are the key properties of 2-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile?

2-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile has a molecular weight of 451.28 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-(pyridin-3-ylmethylamino)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 50752797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).