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

C33H37N5OS — CID 133157376

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

N-[4-[5-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methylpropanamide (PubChem CID 133157376) has the molecular formula C33H37N5OS and a molecular weight of 551.76 g/mol. Its IUPAC name is N-[4-[5-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[4-[5-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methylpropanamide
• PubChem CID: 133157376
• Molecular Formula: C33H37N5OS
• Molecular Weight: 551.76 g/mol
• Exact Mass: 551.27
• IUPAC Name: N-[4-[5-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methylpropanamide
• SMILES: Cc1cc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3cccc(C)c3C)c2C)ccc1NC(=O)C(C)C
• InChI: InChI=1S/C33H37N5OS/c1-19(2)32(39)35-27-15-14-25(17-21(27)4)38-31(30(36-33(38)40)28-12-8-9-16-34-28)26-18-22(5)37(24(26)7)29-13-10-11-20(3)23(29)6/h8-19,30-31H,1-7H3,(H,35,39)(H,36,40)
• InChIKey: ZSWCQCJMMNXKBA-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 62.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.76
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[4-[5-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methylpropanamide (CID 133157376) is N-[4-[5-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methylpropanamide.

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

The canonical SMILES for N-[4-[5-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methylpropanamide is Cc1cc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3cccc(C)c3C)c2C)ccc1NC(=O)C(C)C.

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

The InChIKey is ZSWCQCJMMNXKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5OS/c1-19(2)32(39)35-27-15-14-25(17-21(27)4)38-31(30(36-33(38)40)28-12-8-9-16-34-28)26-18-22(5)37(24(26)7)29-13-10-11-20(3)23(29)6/h8-19,30-31H,1-7H3,(H,35,39)(H,36,40).

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

N-[4-[5-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methylpropanamide has a molecular weight of 551.76 g/mol, XLogP of 7.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methylpropanamide is sourced from PubChem (CID 133157376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).