3-bromo-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-formylbenzamide;1-methylpyrrolidine

C24H28BrClN4O2S — CID 142911538

About 3-bromo-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-formylbenzamide;1-methylpyrrolidine

3-bromo-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-formylbenzamide;1-methylpyrrolidine (PubChem CID 142911538) has the molecular formula C24H28BrClN4O2S and a molecular weight of 551.94 g/mol. Its IUPAC name is 3-bromo-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-formylbenzamide;1-methylpyrrolidine.

Molecular Properties

• Compound Name: 3-bromo-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-formylbenzamide;1-methylpyrrolidine
• PubChem CID: 142911538
• Molecular Formula: C24H28BrClN4O2S
• Molecular Weight: 551.94 g/mol
• Exact Mass: 550.08
• IUPAC Name: 3-bromo-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-formylbenzamide;1-methylpyrrolidine
• SMILES: CN1CCCC1.CSCC[C@H](NC(=O)c1ccc(C=O)c(Br)c1)c1nc2ccc(Cl)cc2[nH]1
• InChI: InChI=1S/C19H17BrClN3O2S.C5H11N/c1-27-7-6-16(18-22-15-5-4-13(21)9-17(15)23-18)24-19(26)11-2-3-12(10-25)14(20)8-11;1-6-4-2-3-5-6/h2-5,8-10,16H,6-7H2,1H3,(H,22,23)(H,24,26);2-5H2,1H3/t16-;/m0./s1
• InChIKey: BOZUVMVNGVOKQS-NTISSMGPSA-N
• XLogP: 5.73
• TPSA: 78.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.94
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-formylbenzamide;1-methylpyrrolidine?

The IUPAC name of 3-bromo-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-formylbenzamide;1-methylpyrrolidine (CID 142911538) is 3-bromo-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-formylbenzamide;1-methylpyrrolidine.

What is the SMILES notation for 3-bromo-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-formylbenzamide;1-methylpyrrolidine?

The canonical SMILES for 3-bromo-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-formylbenzamide;1-methylpyrrolidine is CN1CCCC1.CSCC[C@H](NC(=O)c1ccc(C=O)c(Br)c1)c1nc2ccc(Cl)cc2[nH]1.

What is the InChIKey of 3-bromo-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-formylbenzamide;1-methylpyrrolidine?

The InChIKey is BOZUVMVNGVOKQS-NTISSMGPSA-N. The full InChI is InChI=1S/C19H17BrClN3O2S.C5H11N/c1-27-7-6-16(18-22-15-5-4-13(21)9-17(15)23-18)24-19(26)11-2-3-12(10-25)14(20)8-11;1-6-4-2-3-5-6/h2-5,8-10,16H,6-7H2,1H3,(H,22,23)(H,24,26);2-5H2,1H3/t16-;/m0./s1.

What are the key properties of 3-bromo-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-formylbenzamide;1-methylpyrrolidine?

3-bromo-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-formylbenzamide;1-methylpyrrolidine has a molecular weight of 551.94 g/mol, XLogP of 5.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-formylbenzamide;1-methylpyrrolidine is sourced from PubChem (CID 142911538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).