1-[(3S)-1-[2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carbonyl]piperidin-3-yl]ethanone

C25H32N4O3 — CID 28954968

About 1-[(3S)-1-[2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carbonyl]piperidin-3-yl]ethanone

1-[(3S)-1-[2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carbonyl]piperidin-3-yl]ethanone (PubChem CID 28954968) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is 1-[(3S)-1-[2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carbonyl]piperidin-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(3S)-1-[2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carbonyl]piperidin-3-yl]ethanone
• PubChem CID: 28954968
• Molecular Formula: C25H32N4O3
• Molecular Weight: 436.56 g/mol
• Exact Mass: 436.25
• IUPAC Name: 1-[(3S)-1-[2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carbonyl]piperidin-3-yl]ethanone
• SMILES: CC(=O)[C@H]1CCCN(C(=O)c2coc(CN3CCN(C/C=C/c4ccccc4)CC3)n2)C1
• InChI: InChI=1S/C25H32N4O3/c1-20(30)22-10-6-12-29(17-22)25(31)23-19-32-24(26-23)18-28-15-13-27(14-16-28)11-5-9-21-7-3-2-4-8-21/h2-5,7-9,19,22H,6,10-18H2,1H3/b9-5+/t22-/m0/s1
• InChIKey: GCSULZJQLDTZQD-XPUAEESYSA-N
• XLogP: 2.95
• TPSA: 69.89 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.56
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-[2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carbonyl]piperidin-3-yl]ethanone?

The IUPAC name of 1-[(3S)-1-[2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carbonyl]piperidin-3-yl]ethanone (CID 28954968) is 1-[(3S)-1-[2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carbonyl]piperidin-3-yl]ethanone.

What is the SMILES notation for 1-[(3S)-1-[2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carbonyl]piperidin-3-yl]ethanone?

The canonical SMILES for 1-[(3S)-1-[2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carbonyl]piperidin-3-yl]ethanone is CC(=O)[C@H]1CCCN(C(=O)c2coc(CN3CCN(C/C=C/c4ccccc4)CC3)n2)C1.

What is the InChIKey of 1-[(3S)-1-[2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carbonyl]piperidin-3-yl]ethanone?

The InChIKey is GCSULZJQLDTZQD-XPUAEESYSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-20(30)22-10-6-12-29(17-22)25(31)23-19-32-24(26-23)18-28-15-13-27(14-16-28)11-5-9-21-7-3-2-4-8-21/h2-5,7-9,19,22H,6,10-18H2,1H3/b9-5+/t22-/m0/s1.

What are the key properties of 1-[(3S)-1-[2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carbonyl]piperidin-3-yl]ethanone?

1-[(3S)-1-[2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carbonyl]piperidin-3-yl]ethanone has a molecular weight of 436.56 g/mol, XLogP of 2.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-1-[2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carbonyl]piperidin-3-yl]ethanone is sourced from PubChem (CID 28954968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).