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

C31H31N5O3S — CID 133242798

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

N-[4-[5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide (PubChem CID 133242798) has the molecular formula C31H31N5O3S and a molecular weight of 553.69 g/mol. Its IUPAC name is N-[4-[5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide.

Molecular Properties

• Compound Name: N-[4-[5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide
• PubChem CID: 133242798
• Molecular Formula: C31H31N5O3S
• Molecular Weight: 553.69 g/mol
• Exact Mass: 553.21
• IUPAC Name: N-[4-[5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide
• SMILES: CCC(=O)Nc1ccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)cc1C
• InChI: InChI=1S/C31H31N5O3S/c1-5-28(37)33-24-11-9-21(14-18(24)2)36-30(29(34-31(36)40)25-8-6-7-13-32-25)23-15-19(3)35(20(23)4)22-10-12-26-27(16-22)39-17-38-26/h6-16,29-30H,5,17H2,1-4H3,(H,33,37)(H,34,40)
• InChIKey: RVQTUUYWFFLKJK-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 80.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.69
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide?

The IUPAC name of N-[4-[5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide (CID 133242798) is N-[4-[5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide.

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

The canonical SMILES for N-[4-[5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide is CCC(=O)Nc1ccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)cc1C.

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

The InChIKey is RVQTUUYWFFLKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O3S/c1-5-28(37)33-24-11-9-21(14-18(24)2)36-30(29(34-31(36)40)25-8-6-7-13-32-25)23-15-19(3)35(20(23)4)22-10-12-26-27(16-22)39-17-38-26/h6-16,29-30H,5,17H2,1-4H3,(H,33,37)(H,34,40).

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

N-[4-[5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide has a molecular weight of 553.69 g/mol, XLogP of 6.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide is sourced from PubChem (CID 133242798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).