1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone

C25H30N4O2 — CID 8621485

About 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone

1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone (PubChem CID 8621485) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
• PubChem CID: 8621485
• Molecular Formula: C25H30N4O2
• Molecular Weight: 418.54 g/mol
• Exact Mass: 418.24
• IUPAC Name: 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
• SMILES: Cc1cc(-n2c(C)cc(C(=O)CN3CCN(C/C=C/c4ccccc4)CC3)c2C)no1
• InChI: InChI=1S/C25H30N4O2/c1-19-16-23(21(3)29(19)25-17-20(2)31-26-25)24(30)18-28-14-12-27(13-15-28)11-7-10-22-8-5-4-6-9-22/h4-10,16-17H,11-15,18H2,1-3H3/b10-7+
• InChIKey: KTDDMKWVGWQSCC-JXMROGBWSA-N
• XLogP: 3.90
• TPSA: 54.51 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.54
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone (CID 8621485) is 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone is Cc1cc(-n2c(C)cc(C(=O)CN3CCN(C/C=C/c4ccccc4)CC3)c2C)no1.

What is the InChIKey of 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone?

The InChIKey is KTDDMKWVGWQSCC-JXMROGBWSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-19-16-23(21(3)29(19)25-17-20(2)31-26-25)24(30)18-28-14-12-27(13-15-28)11-7-10-22-8-5-4-6-9-22/h4-10,16-17H,11-15,18H2,1-3H3/b10-7+.

What are the key properties of 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone?

1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone has a molecular weight of 418.54 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 8621485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).