N-[5-[(4R,5S)-5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide

C34H33N5O3S — CID 100586543

About N-[5-[(4R,5S)-5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide

N-[5-[(4R,5S)-5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide (PubChem CID 100586543) has the molecular formula C34H33N5O3S and a molecular weight of 591.74 g/mol. Its IUPAC name is N-[5-[(4R,5S)-5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide.

Molecular Properties

• Compound Name: N-[5-[(4R,5S)-5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide
• PubChem CID: 100586543
• Molecular Formula: C34H33N5O3S
• Molecular Weight: 591.74 g/mol
• Exact Mass: 591.23
• IUPAC Name: N-[5-[(4R,5S)-5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide
• SMILES: COCC(=O)Nc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3cccc4ccccc34)c2C)ccc1OC
• InChI: InChI=1S/C34H33N5O3S/c1-21-18-26(22(2)38(21)29-14-9-11-23-10-5-6-12-25(23)29)33-32(27-13-7-8-17-35-27)37-34(43)39(33)24-15-16-30(42-4)28(19-24)36-31(40)20-41-3/h5-19,32-33H,20H2,1-4H3,(H,36,40)(H,37,43)/t32-,33-/m0/s1
• InChIKey: LFRYMZZEAZGWPM-LQJZCPKCSA-N
• XLogP: 6.41
• TPSA: 80.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.74
LogP ≤ 5	6.41
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-[5-[(4R,5S)-5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide?

The IUPAC name of N-[5-[(4R,5S)-5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide (CID 100586543) is N-[5-[(4R,5S)-5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide.

What is the SMILES notation for N-[5-[(4R,5S)-5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide?

The canonical SMILES for N-[5-[(4R,5S)-5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide is COCC(=O)Nc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3cccc4ccccc34)c2C)ccc1OC.

What is the InChIKey of N-[5-[(4R,5S)-5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide?

The InChIKey is LFRYMZZEAZGWPM-LQJZCPKCSA-N. The full InChI is InChI=1S/C34H33N5O3S/c1-21-18-26(22(2)38(21)29-14-9-11-23-10-5-6-12-25(23)29)33-32(27-13-7-8-17-35-27)37-34(43)39(33)24-15-16-30(42-4)28(19-24)36-31(40)20-41-3/h5-19,32-33H,20H2,1-4H3,(H,36,40)(H,37,43)/t32-,33-/m0/s1.

What are the key properties of N-[5-[(4R,5S)-5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide?

N-[5-[(4R,5S)-5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide has a molecular weight of 591.74 g/mol, XLogP of 6.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(4R,5S)-5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2-methoxyacetamide is sourced from PubChem (CID 100586543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).