N-[(2S)-1-(2-methoxyethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carboxamide

C18H25N5O3S — CID 7711615

About N-[(2S)-1-(2-methoxyethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carboxamide

N-[(2S)-1-(2-methoxyethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carboxamide (PubChem CID 7711615) has the molecular formula C18H25N5O3S and a molecular weight of 391.50 g/mol. Its IUPAC name is N-[(2S)-1-(2-methoxyethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(2-methoxyethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carboxamide
• PubChem CID: 7711615
• Molecular Formula: C18H25N5O3S
• Molecular Weight: 391.50 g/mol
• Exact Mass: 391.17
• IUPAC Name: N-[(2S)-1-(2-methoxyethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carboxamide
• SMILES: COCCNC(=O)[C@H](CCSC)NC(=O)N1CCn2c1nc1ccccc12
• InChI: InChI=1S/C18H25N5O3S/c1-26-11-8-19-16(24)14(7-12-27-2)21-18(25)23-10-9-22-15-6-4-3-5-13(15)20-17(22)23/h3-6,14H,7-12H2,1-2H3,(H,19,24)(H,21,25)/t14-/m0/s1
• InChIKey: TZELQDOOWIKOMA-AWEZNQCLSA-N
• XLogP: 1.45
• TPSA: 88.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.50
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(2-methoxyethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carboxamide?

The IUPAC name of N-[(2S)-1-(2-methoxyethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carboxamide (CID 7711615) is N-[(2S)-1-(2-methoxyethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carboxamide.

What is the SMILES notation for N-[(2S)-1-(2-methoxyethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carboxamide?

The canonical SMILES for N-[(2S)-1-(2-methoxyethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carboxamide is COCCNC(=O)[C@H](CCSC)NC(=O)N1CCn2c1nc1ccccc12.

What is the InChIKey of N-[(2S)-1-(2-methoxyethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carboxamide?

The InChIKey is TZELQDOOWIKOMA-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H25N5O3S/c1-26-11-8-19-16(24)14(7-12-27-2)21-18(25)23-10-9-22-15-6-4-3-5-13(15)20-17(22)23/h3-6,14H,7-12H2,1-2H3,(H,19,24)(H,21,25)/t14-/m0/s1.

What are the key properties of N-[(2S)-1-(2-methoxyethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carboxamide?

N-[(2S)-1-(2-methoxyethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carboxamide has a molecular weight of 391.50 g/mol, XLogP of 1.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-(2-methoxyethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carboxamide is sourced from PubChem (CID 7711615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).