N-cyclooctyl-3-methyl-1-oxo-2-(thiophen-2-ylmethyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide

C25H30N4O2S — CID 22553647

About N-cyclooctyl-3-methyl-1-oxo-2-(thiophen-2-ylmethyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide

N-cyclooctyl-3-methyl-1-oxo-2-(thiophen-2-ylmethyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide (PubChem CID 22553647) has the molecular formula C25H30N4O2S and a molecular weight of 450.61 g/mol. Its IUPAC name is N-cyclooctyl-3-methyl-1-oxo-2-(thiophen-2-ylmethyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide.

Molecular Properties

• Compound Name: N-cyclooctyl-3-methyl-1-oxo-2-(thiophen-2-ylmethyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
• PubChem CID: 22553647
• Molecular Formula: C25H30N4O2S
• Molecular Weight: 450.61 g/mol
• Exact Mass: 450.21
• IUPAC Name: N-cyclooctyl-3-methyl-1-oxo-2-(thiophen-2-ylmethyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
• SMILES: CC1(C(=O)NC2CCCCCCC2)Cn2c(nc3ccccc32)C(=O)N1Cc1cccs1
• InChI: InChI=1S/C25H30N4O2S/c1-25(24(31)26-18-10-5-3-2-4-6-11-18)17-28-21-14-8-7-13-20(21)27-22(28)23(30)29(25)16-19-12-9-15-32-19/h7-9,12-15,18H,2-6,10-11,16-17H2,1H3,(H,26,31)
• InChIKey: FXBZFDPEADRGTQ-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.61
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-cyclooctyl-3-methyl-1-oxo-2-(thiophen-2-ylmethyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?

The IUPAC name of N-cyclooctyl-3-methyl-1-oxo-2-(thiophen-2-ylmethyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide (CID 22553647) is N-cyclooctyl-3-methyl-1-oxo-2-(thiophen-2-ylmethyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide.

What is the SMILES notation for N-cyclooctyl-3-methyl-1-oxo-2-(thiophen-2-ylmethyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?

The canonical SMILES for N-cyclooctyl-3-methyl-1-oxo-2-(thiophen-2-ylmethyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide is CC1(C(=O)NC2CCCCCCC2)Cn2c(nc3ccccc32)C(=O)N1Cc1cccs1.

What is the InChIKey of N-cyclooctyl-3-methyl-1-oxo-2-(thiophen-2-ylmethyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?

The InChIKey is FXBZFDPEADRGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2S/c1-25(24(31)26-18-10-5-3-2-4-6-11-18)17-28-21-14-8-7-13-20(21)27-22(28)23(30)29(25)16-19-12-9-15-32-19/h7-9,12-15,18H,2-6,10-11,16-17H2,1H3,(H,26,31).

What are the key properties of N-cyclooctyl-3-methyl-1-oxo-2-(thiophen-2-ylmethyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?

N-cyclooctyl-3-methyl-1-oxo-2-(thiophen-2-ylmethyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide has a molecular weight of 450.61 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclooctyl-3-methyl-1-oxo-2-(thiophen-2-ylmethyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide is sourced from PubChem (CID 22553647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).