1-[4-[[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]methyl]thiophen-2-yl]ethanone

C24H31N3O3S — CID 92770234

About 1-[4-[[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]methyl]thiophen-2-yl]ethanone

1-[4-[[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]methyl]thiophen-2-yl]ethanone (PubChem CID 92770234) has the molecular formula C24H31N3O3S and a molecular weight of 441.60 g/mol. Its IUPAC name is 1-[4-[[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]methyl]thiophen-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]methyl]thiophen-2-yl]ethanone
• PubChem CID: 92770234
• Molecular Formula: C24H31N3O3S
• Molecular Weight: 441.60 g/mol
• Exact Mass: 441.21
• IUPAC Name: 1-[4-[[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]methyl]thiophen-2-yl]ethanone
• SMILES: CC(=O)c1cc(CN2CCC[C@H](N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2)cs1
• InChI: InChI=1S/C24H31N3O3S/c1-18(28)24-12-20(16-31-24)14-26-6-2-3-21(15-26)27-9-7-25(8-10-27)13-19-4-5-22-23(11-19)30-17-29-22/h4-5,11-12,16,21H,2-3,6-10,13-15,17H2,1H3/t21-/m0/s1
• InChIKey: GRARBKVUTQWUHX-NRFANRHFSA-N
• XLogP: 3.46
• TPSA: 45.25 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.60
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]methyl]thiophen-2-yl]ethanone?

The IUPAC name of 1-[4-[[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]methyl]thiophen-2-yl]ethanone (CID 92770234) is 1-[4-[[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]methyl]thiophen-2-yl]ethanone.

What is the SMILES notation for 1-[4-[[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]methyl]thiophen-2-yl]ethanone?

The canonical SMILES for 1-[4-[[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]methyl]thiophen-2-yl]ethanone is CC(=O)c1cc(CN2CCC[C@H](N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2)cs1.

What is the InChIKey of 1-[4-[[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]methyl]thiophen-2-yl]ethanone?

The InChIKey is GRARBKVUTQWUHX-NRFANRHFSA-N. The full InChI is InChI=1S/C24H31N3O3S/c1-18(28)24-12-20(16-31-24)14-26-6-2-3-21(15-26)27-9-7-25(8-10-27)13-19-4-5-22-23(11-19)30-17-29-22/h4-5,11-12,16,21H,2-3,6-10,13-15,17H2,1H3/t21-/m0/s1.

What are the key properties of 1-[4-[[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]methyl]thiophen-2-yl]ethanone?

1-[4-[[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]methyl]thiophen-2-yl]ethanone has a molecular weight of 441.60 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]methyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 92770234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).