5-[4-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-2-(2-phenylethenyl)-1,3-oxazole-4-carbonitrile

C27H24N4O3 — CID 171336624

About 5-[4-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-2-(2-phenylethenyl)-1,3-oxazole-4-carbonitrile

5-[4-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-2-(2-phenylethenyl)-1,3-oxazole-4-carbonitrile (PubChem CID 171336624) has the molecular formula C27H24N4O3 and a molecular weight of 452.51 g/mol. Its IUPAC name is 5-[4-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-2-(2-phenylethenyl)-1,3-oxazole-4-carbonitrile.

Molecular Properties

• Compound Name: 5-[4-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-2-(2-phenylethenyl)-1,3-oxazole-4-carbonitrile
• PubChem CID: 171336624
• Molecular Formula: C27H24N4O3
• Molecular Weight: 452.51 g/mol
• Exact Mass: 452.18
• IUPAC Name: 5-[4-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-2-(2-phenylethenyl)-1,3-oxazole-4-carbonitrile
• SMILES: Cc1ccc2c(C)c(C(=O)N3CCN(c4oc(C=Cc5ccccc5)nc4C#N)CC3)oc2c1
• InChI: InChI=1S/C27H24N4O3/c1-18-8-10-21-19(2)25(33-23(21)16-18)26(32)30-12-14-31(15-13-30)27-22(17-28)29-24(34-27)11-9-20-6-4-3-5-7-20/h3-11,16H,12-15H2,1-2H3
• InChIKey: WJDOBIPGJODNHJ-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 86.51 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.51
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-2-(2-phenylethenyl)-1,3-oxazole-4-carbonitrile?

The IUPAC name of 5-[4-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-2-(2-phenylethenyl)-1,3-oxazole-4-carbonitrile (CID 171336624) is 5-[4-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-2-(2-phenylethenyl)-1,3-oxazole-4-carbonitrile.

What is the SMILES notation for 5-[4-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-2-(2-phenylethenyl)-1,3-oxazole-4-carbonitrile?

The canonical SMILES for 5-[4-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-2-(2-phenylethenyl)-1,3-oxazole-4-carbonitrile is Cc1ccc2c(C)c(C(=O)N3CCN(c4oc(C=Cc5ccccc5)nc4C#N)CC3)oc2c1.

What is the InChIKey of 5-[4-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-2-(2-phenylethenyl)-1,3-oxazole-4-carbonitrile?

The InChIKey is WJDOBIPGJODNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O3/c1-18-8-10-21-19(2)25(33-23(21)16-18)26(32)30-12-14-31(15-13-30)27-22(17-28)29-24(34-27)11-9-20-6-4-3-5-7-20/h3-11,16H,12-15H2,1-2H3.

What are the key properties of 5-[4-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-2-(2-phenylethenyl)-1,3-oxazole-4-carbonitrile?

5-[4-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-2-(2-phenylethenyl)-1,3-oxazole-4-carbonitrile has a molecular weight of 452.51 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-2-(2-phenylethenyl)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 171336624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).