[2-(6-methoxy-1H-benzimidazol-2-yl)-2-methyl-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]methanone

C26H26N4O2S — CID 72695599

About [2-(6-methoxy-1H-benzimidazol-2-yl)-2-methyl-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]methanone

[2-(6-methoxy-1H-benzimidazol-2-yl)-2-methyl-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]methanone (PubChem CID 72695599) has the molecular formula C26H26N4O2S and a molecular weight of 458.59 g/mol. Its IUPAC name is [2-(6-methoxy-1H-benzimidazol-2-yl)-2-methyl-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]methanone.

Molecular Properties

• Compound Name: [2-(6-methoxy-1H-benzimidazol-2-yl)-2-methyl-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]methanone
• PubChem CID: 72695599
• Molecular Formula: C26H26N4O2S
• Molecular Weight: 458.59 g/mol
• Exact Mass: 458.18
• IUPAC Name: [2-(6-methoxy-1H-benzimidazol-2-yl)-2-methyl-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]methanone
• SMILES: C=C1CN(C(=O)c2nc(C)sc2-c2ccc(C)cc2)C(C)(c2nc3ccc(OC)cc3[nH]2)C1
• InChI: InChI=1S/C26H26N4O2S/c1-15-6-8-18(9-7-15)23-22(27-17(3)33-23)24(31)30-14-16(2)13-26(30,4)25-28-20-11-10-19(32-5)12-21(20)29-25/h6-12H,2,13-14H2,1,3-5H3,(H,28,29)
• InChIKey: VVKIZOBJQUNVNK-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.59
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(6-methoxy-1H-benzimidazol-2-yl)-2-methyl-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]methanone?

The IUPAC name of [2-(6-methoxy-1H-benzimidazol-2-yl)-2-methyl-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]methanone (CID 72695599) is [2-(6-methoxy-1H-benzimidazol-2-yl)-2-methyl-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]methanone.

What is the SMILES notation for [2-(6-methoxy-1H-benzimidazol-2-yl)-2-methyl-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]methanone?

The canonical SMILES for [2-(6-methoxy-1H-benzimidazol-2-yl)-2-methyl-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]methanone is C=C1CN(C(=O)c2nc(C)sc2-c2ccc(C)cc2)C(C)(c2nc3ccc(OC)cc3[nH]2)C1.

What is the InChIKey of [2-(6-methoxy-1H-benzimidazol-2-yl)-2-methyl-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]methanone?

The InChIKey is VVKIZOBJQUNVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2S/c1-15-6-8-18(9-7-15)23-22(27-17(3)33-23)24(31)30-14-16(2)13-26(30,4)25-28-20-11-10-19(32-5)12-21(20)29-25/h6-12H,2,13-14H2,1,3-5H3,(H,28,29).

What are the key properties of [2-(6-methoxy-1H-benzimidazol-2-yl)-2-methyl-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]methanone?

[2-(6-methoxy-1H-benzimidazol-2-yl)-2-methyl-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]methanone has a molecular weight of 458.59 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(6-methoxy-1H-benzimidazol-2-yl)-2-methyl-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 72695599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).