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

C40H46N4O6S — CID 18174093

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

N-(4-methylthiophen-2-yl)-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine (PubChem CID 18174093) has the molecular formula C40H46N4O6S and a molecular weight of 710.90 g/mol. Its IUPAC name is N-(4-methylthiophen-2-yl)-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine.

Molecular Properties

• Compound Name: N-(4-methylthiophen-2-yl)-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine
• PubChem CID: 18174093
• Molecular Formula: C40H46N4O6S
• Molecular Weight: 710.90 g/mol
• Exact Mass: 710.31
• IUPAC Name: N-(4-methylthiophen-2-yl)-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine
• SMILES: COc1cc(-c2cncc(CN(c3cc(C)cs3)C3CCN(Cc4ccnc(-c5cc(OC)c(OC)c(OC)c5)c4)CC3)c2)cc(OC)c1OC
• InChI: InChI=1S/C40H46N4O6S/c1-26-14-38(51-25-26)44(24-28-15-31(22-41-21-28)29-17-34(45-2)39(49-6)35(18-29)46-3)32-9-12-43(13-10-32)23-27-8-11-42-33(16-27)30-19-36(47-4)40(50-7)37(20-30)48-5/h8,11,14-22,25,32H,9-10,12-13,23-24H2,1-7H3
• InChIKey: YNJGAWCXZLONEJ-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 87.64 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	710.90
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of N-(4-methylthiophen-2-yl)-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine (CID 18174093) is N-(4-methylthiophen-2-yl)-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine.

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

The canonical SMILES for N-(4-methylthiophen-2-yl)-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine is COc1cc(-c2cncc(CN(c3cc(C)cs3)C3CCN(Cc4ccnc(-c5cc(OC)c(OC)c(OC)c5)c4)CC3)c2)cc(OC)c1OC.

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

The InChIKey is YNJGAWCXZLONEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N4O6S/c1-26-14-38(51-25-26)44(24-28-15-31(22-41-21-28)29-17-34(45-2)39(49-6)35(18-29)46-3)32-9-12-43(13-10-32)23-27-8-11-42-33(16-27)30-19-36(47-4)40(50-7)37(20-30)48-5/h8,11,14-22,25,32H,9-10,12-13,23-24H2,1-7H3.

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

N-(4-methylthiophen-2-yl)-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine has a molecular weight of 710.90 g/mol, XLogP of 7.90, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methylthiophen-2-yl)-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine is sourced from PubChem (CID 18174093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).