N'-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]tetradecanediamide

C44H58N8O5S — CID 167308480

About N'-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]tetradecanediamide

N'-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]tetradecanediamide (PubChem CID 167308480) has the molecular formula C44H58N8O5S and a molecular weight of 811.07 g/mol. Its IUPAC name is N'-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]tetradecanediamide.

Molecular Properties

• Compound Name: N'-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]tetradecanediamide
• PubChem CID: 167308480
• Molecular Formula: C44H58N8O5S
• Molecular Weight: 811.07 g/mol
• Exact Mass: 810.43
• IUPAC Name: N'-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]tetradecanediamide
• SMILES: CC1(N)CCN(c2cnc(Sc3cccc(NC(=O)CCCCCCCCCCCCC(=O)NCc4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)c3)cn2)CC1
• InChI: InChI=1S/C44H58N8O5S/c1-44(45)21-23-51(24-22-44)37-28-48-41(29-46-37)58-34-14-12-13-33(26-34)49-39(54)16-11-9-7-5-3-2-4-6-8-10-15-38(53)47-27-31-17-18-35-32(25-31)30-52(43(35)57)36-19-20-40(55)50-42(36)56/h12-14,17-18,25-26,28-29,36H,2-11,15-16,19-24,27,30,45H2,1H3,(H,47,53)(H,49,54)(H,50,55,56)
• InChIKey: FHGLIDDYJJVDEY-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 179.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.07
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]tetradecanediamide?

The IUPAC name of N'-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]tetradecanediamide (CID 167308480) is N'-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]tetradecanediamide.

What is the SMILES notation for N'-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]tetradecanediamide?

The canonical SMILES for N'-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]tetradecanediamide is CC1(N)CCN(c2cnc(Sc3cccc(NC(=O)CCCCCCCCCCCCC(=O)NCc4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)c3)cn2)CC1.

What is the InChIKey of N'-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]tetradecanediamide?

The InChIKey is FHGLIDDYJJVDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H58N8O5S/c1-44(45)21-23-51(24-22-44)37-28-48-41(29-46-37)58-34-14-12-13-33(26-34)49-39(54)16-11-9-7-5-3-2-4-6-8-10-15-38(53)47-27-31-17-18-35-32(25-31)30-52(43(35)57)36-19-20-40(55)50-42(36)56/h12-14,17-18,25-26,28-29,36H,2-11,15-16,19-24,27,30,45H2,1H3,(H,47,53)(H,49,54)(H,50,55,56).

What are the key properties of N'-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]tetradecanediamide?

N'-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]tetradecanediamide has a molecular weight of 811.07 g/mol, XLogP of 6.64, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3-[5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanylphenyl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]tetradecanediamide is sourced from PubChem (CID 167308480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).