1-[4-[[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl-(oxolan-2-ylmethyl)amino]methyl]thiophen-2-yl]ethanone

C26H36N2O2S — CID 45212523

About 1-[4-[[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl-(oxolan-2-ylmethyl)amino]methyl]thiophen-2-yl]ethanone

1-[4-[[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl-(oxolan-2-ylmethyl)amino]methyl]thiophen-2-yl]ethanone (PubChem CID 45212523) has the molecular formula C26H36N2O2S and a molecular weight of 440.65 g/mol. Its IUPAC name is 1-[4-[[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl-(oxolan-2-ylmethyl)amino]methyl]thiophen-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl-(oxolan-2-ylmethyl)amino]methyl]thiophen-2-yl]ethanone
• PubChem CID: 45212523
• Molecular Formula: C26H36N2O2S
• Molecular Weight: 440.65 g/mol
• Exact Mass: 440.25
• IUPAC Name: 1-[4-[[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl-(oxolan-2-ylmethyl)amino]methyl]thiophen-2-yl]ethanone
• SMILES: CC(=O)c1cc(CN(CC2CCN(Cc3ccccc3C)CC2)CC2CCCO2)cs1
• InChI: InChI=1S/C26H36N2O2S/c1-20-6-3-4-7-24(20)17-27-11-9-22(10-12-27)15-28(18-25-8-5-13-30-25)16-23-14-26(21(2)29)31-19-23/h3-4,6-7,14,19,22,25H,5,8-13,15-18H2,1-2H3
• InChIKey: IAPZJIILFPEKBP-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 32.78 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.65
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl-(oxolan-2-ylmethyl)amino]methyl]thiophen-2-yl]ethanone?

The IUPAC name of 1-[4-[[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl-(oxolan-2-ylmethyl)amino]methyl]thiophen-2-yl]ethanone (CID 45212523) is 1-[4-[[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl-(oxolan-2-ylmethyl)amino]methyl]thiophen-2-yl]ethanone.

What is the SMILES notation for 1-[4-[[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl-(oxolan-2-ylmethyl)amino]methyl]thiophen-2-yl]ethanone?

The canonical SMILES for 1-[4-[[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl-(oxolan-2-ylmethyl)amino]methyl]thiophen-2-yl]ethanone is CC(=O)c1cc(CN(CC2CCN(Cc3ccccc3C)CC2)CC2CCCO2)cs1.

What is the InChIKey of 1-[4-[[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl-(oxolan-2-ylmethyl)amino]methyl]thiophen-2-yl]ethanone?

The InChIKey is IAPZJIILFPEKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O2S/c1-20-6-3-4-7-24(20)17-27-11-9-22(10-12-27)15-28(18-25-8-5-13-30-25)16-23-14-26(21(2)29)31-19-23/h3-4,6-7,14,19,22,25H,5,8-13,15-18H2,1-2H3.

What are the key properties of 1-[4-[[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl-(oxolan-2-ylmethyl)amino]methyl]thiophen-2-yl]ethanone?

1-[4-[[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl-(oxolan-2-ylmethyl)amino]methyl]thiophen-2-yl]ethanone has a molecular weight of 440.65 g/mol, XLogP of 5.15, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl-(oxolan-2-ylmethyl)amino]methyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 45212523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).