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

C31H32ClN5OS — CID 133157360

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

N-[4-[5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methylpropanamide (PubChem CID 133157360) has the molecular formula C31H32ClN5OS and a molecular weight of 558.15 g/mol. Its IUPAC name is N-[4-[5-[1-(4-chlorophenyl)-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-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methylpropanamide
• PubChem CID: 133157360
• Molecular Formula: C31H32ClN5OS
• Molecular Weight: 558.15 g/mol
• Exact Mass: 557.20
• IUPAC Name: N-[4-[5-[1-(4-chlorophenyl)-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(-c3ccc(Cl)cc3)c2C)ccc1NC(=O)C(C)C
• InChI: InChI=1S/C31H32ClN5OS/c1-18(2)30(38)34-26-14-13-24(16-19(26)3)37-29(28(35-31(37)39)27-8-6-7-15-33-27)25-17-20(4)36(21(25)5)23-11-9-22(32)10-12-23/h6-18,28-29H,1-5H3,(H,34,38)(H,35,39)
• InChIKey: MLVYLHLIROHODO-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 62.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.15
LogP ≤ 5	7.22
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-(4-chlorophenyl)-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-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methylpropanamide (CID 133157360) is N-[4-[5-[1-(4-chlorophenyl)-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-(4-chlorophenyl)-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-(4-chlorophenyl)-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(-c3ccc(Cl)cc3)c2C)ccc1NC(=O)C(C)C.

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

The InChIKey is MLVYLHLIROHODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN5OS/c1-18(2)30(38)34-26-14-13-24(16-19(26)3)37-29(28(35-31(37)39)27-8-6-7-15-33-27)25-17-20(4)36(21(25)5)23-11-9-22(32)10-12-23/h6-18,28-29H,1-5H3,(H,34,38)(H,35,39).

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

N-[4-[5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methylpropanamide has a molecular weight of 558.15 g/mol, XLogP of 7.22, 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-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methylpropanamide is sourced from PubChem (CID 133157360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).