2-[5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide

C29H29N5OS — CID 133208318

About 2-[5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide

2-[5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide (PubChem CID 133208318) has the molecular formula C29H29N5OS and a molecular weight of 495.65 g/mol. Its IUPAC name is 2-[5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
• PubChem CID: 133208318
• Molecular Formula: C29H29N5OS
• Molecular Weight: 495.65 g/mol
• Exact Mass: 495.21
• IUPAC Name: 2-[5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
• SMILES: Cc1cc(C2C(c3ccccn3)NC(=S)N2CC(=O)Nc2ccccc2)c(C)n1Cc1ccccc1
• InChI: InChI=1S/C29H29N5OS/c1-20-17-24(21(2)33(20)18-22-11-5-3-6-12-22)28-27(25-15-9-10-16-30-25)32-29(36)34(28)19-26(35)31-23-13-7-4-8-14-23/h3-17,27-28H,18-19H2,1-2H3,(H,31,35)(H,32,36)
• InChIKey: QALGVBIMIBAPKT-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 62.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.65
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide?

The IUPAC name of 2-[5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide (CID 133208318) is 2-[5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide.

What is the SMILES notation for 2-[5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide?

The canonical SMILES for 2-[5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide is Cc1cc(C2C(c3ccccn3)NC(=S)N2CC(=O)Nc2ccccc2)c(C)n1Cc1ccccc1.

What is the InChIKey of 2-[5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide?

The InChIKey is QALGVBIMIBAPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5OS/c1-20-17-24(21(2)33(20)18-22-11-5-3-6-12-22)28-27(25-15-9-10-16-30-25)32-29(36)34(28)19-26(35)31-23-13-7-4-8-14-23/h3-17,27-28H,18-19H2,1-2H3,(H,31,35)(H,32,36).

What are the key properties of 2-[5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide?

2-[5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide has a molecular weight of 495.65 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide is sourced from PubChem (CID 133208318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).