N-[4-[5-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide

C29H35N5O2S — CID 133243472

About N-[4-[5-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide

N-[4-[5-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide (PubChem CID 133243472) has the molecular formula C29H35N5O2S and a molecular weight of 517.70 g/mol. Its IUPAC name is N-[4-[5-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide.

Molecular Properties

• Compound Name: N-[4-[5-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide
• PubChem CID: 133243472
• Molecular Formula: C29H35N5O2S
• Molecular Weight: 517.70 g/mol
• Exact Mass: 517.25
• IUPAC Name: N-[4-[5-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide
• SMILES: COCC(=O)Nc1ccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(C3CCCC3)c2C)cc1C
• InChI: InChI=1S/C29H35N5O2S/c1-18-15-22(12-13-24(18)31-26(35)17-36-4)34-28(27(32-29(34)37)25-11-7-8-14-30-25)23-16-19(2)33(20(23)3)21-9-5-6-10-21/h7-8,11-16,21,27-28H,5-6,9-10,17H2,1-4H3,(H,31,35)(H,32,37)
• InChIKey: OSFLNZTVZLDCDO-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 71.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.70
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[4-[5-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide (CID 133243472) is N-[4-[5-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide.

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

The canonical SMILES for N-[4-[5-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide is COCC(=O)Nc1ccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(C3CCCC3)c2C)cc1C.

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

The InChIKey is OSFLNZTVZLDCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O2S/c1-18-15-22(12-13-24(18)31-26(35)17-36-4)34-28(27(32-29(34)37)25-11-7-8-14-30-25)23-16-19(2)33(20(23)3)21-9-5-6-10-21/h7-8,11-16,21,27-28H,5-6,9-10,17H2,1-4H3,(H,31,35)(H,32,37).

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

N-[4-[5-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide has a molecular weight of 517.70 g/mol, XLogP of 5.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide is sourced from PubChem (CID 133243472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).