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

C25H24N4OS — CID 72695300

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

[(2S)-2-(4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone (PubChem CID 72695300) has the molecular formula C25H24N4OS and a molecular weight of 428.56 g/mol. Its IUPAC name is [(2S)-2-(4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone.

Molecular Properties

• Compound Name: [(2S)-2-(4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
• PubChem CID: 72695300
• Molecular Formula: C25H24N4OS
• Molecular Weight: 428.56 g/mol
• Exact Mass: 428.17
• IUPAC Name: [(2S)-2-(4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
• SMILES: C=C1C[C@@H](c2nc3c(C)cccc3[nH]2)N(C(=O)c2nc(C)sc2-c2cccc(C)c2)C1
• InChI: InChI=1S/C25H24N4OS/c1-14-7-5-9-18(11-14)23-22(26-17(4)31-23)25(30)29-13-15(2)12-20(29)24-27-19-10-6-8-16(3)21(19)28-24/h5-11,20H,2,12-13H2,1,3-4H3,(H,27,28)/t20-/m0/s1
• InChIKey: GZRZSBRCCDOXHS-FQEVSTJZSA-N
• XLogP: 5.76
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.56
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S)-2-(4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone (CID 72695300) is [(2S)-2-(4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone.

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

The canonical SMILES for [(2S)-2-(4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone is C=C1C[C@@H](c2nc3c(C)cccc3[nH]2)N(C(=O)c2nc(C)sc2-c2cccc(C)c2)C1.

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

The InChIKey is GZRZSBRCCDOXHS-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H24N4OS/c1-14-7-5-9-18(11-14)23-22(26-17(4)31-23)25(30)29-13-15(2)12-20(29)24-27-19-10-6-8-16(3)21(19)28-24/h5-11,20H,2,12-13H2,1,3-4H3,(H,27,28)/t20-/m0/s1.

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

[(2S)-2-(4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone has a molecular weight of 428.56 g/mol, XLogP of 5.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-(4-methyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 72695300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).