N-(3-methylthiophen-2-yl)-N-[[2-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine

C41H47N3O6S — CID 22558076

About N-(3-methylthiophen-2-yl)-N-[[2-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine

N-(3-methylthiophen-2-yl)-N-[[2-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine (PubChem CID 22558076) has the molecular formula C41H47N3O6S and a molecular weight of 709.91 g/mol. Its IUPAC name is N-(3-methylthiophen-2-yl)-N-[[2-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine.

Molecular Properties

• Compound Name: N-(3-methylthiophen-2-yl)-N-[[2-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine
• PubChem CID: 22558076
• Molecular Formula: C41H47N3O6S
• Molecular Weight: 709.91 g/mol
• Exact Mass: 709.32
• IUPAC Name: N-(3-methylthiophen-2-yl)-N-[[2-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine
• SMILES: COc1cc(-c2cc(CN3CCC(N(Cc4ccccc4-c4cc(OC)c(OC)c(OC)c4)c4sccc4C)CC3)ccn2)cc(OC)c1OC
• InChI: InChI=1S/C41H47N3O6S/c1-27-15-19-51-41(27)44(26-29-10-8-9-11-33(29)30-21-35(45-2)39(49-6)36(22-30)46-3)32-13-17-43(18-14-32)25-28-12-16-42-34(20-28)31-23-37(47-4)40(50-7)38(24-31)48-5/h8-12,15-16,19-24,32H,13-14,17-18,25-26H2,1-7H3
• InChIKey: DYMSHVUSLPHEFZ-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 74.75 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.91
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-(3-methylthiophen-2-yl)-N-[[2-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine?

The IUPAC name of N-(3-methylthiophen-2-yl)-N-[[2-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine (CID 22558076) is N-(3-methylthiophen-2-yl)-N-[[2-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine.

What is the SMILES notation for N-(3-methylthiophen-2-yl)-N-[[2-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine?

The canonical SMILES for N-(3-methylthiophen-2-yl)-N-[[2-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine is COc1cc(-c2cc(CN3CCC(N(Cc4ccccc4-c4cc(OC)c(OC)c(OC)c4)c4sccc4C)CC3)ccn2)cc(OC)c1OC.

What is the InChIKey of N-(3-methylthiophen-2-yl)-N-[[2-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine?

The InChIKey is DYMSHVUSLPHEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47N3O6S/c1-27-15-19-51-41(27)44(26-29-10-8-9-11-33(29)30-21-35(45-2)39(49-6)36(22-30)46-3)32-13-17-43(18-14-32)25-28-12-16-42-34(20-28)31-23-37(47-4)40(50-7)38(24-31)48-5/h8-12,15-16,19-24,32H,13-14,17-18,25-26H2,1-7H3.

What are the key properties of N-(3-methylthiophen-2-yl)-N-[[2-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine?

N-(3-methylthiophen-2-yl)-N-[[2-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine has a molecular weight of 709.91 g/mol, XLogP of 8.51, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methylthiophen-2-yl)-N-[[2-(3,4,5-trimethoxyphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine is sourced from PubChem (CID 22558076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).