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

C33H31N5O2S — CID 100567997

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

N-[4-[(4R,5S)-5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide (PubChem CID 100567997) has the molecular formula C33H31N5O2S and a molecular weight of 561.71 g/mol. Its IUPAC name is N-[4-[(4R,5S)-5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide.

Molecular Properties

• Compound Name: N-[4-[(4R,5S)-5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide
• PubChem CID: 100567997
• Molecular Formula: C33H31N5O2S
• Molecular Weight: 561.71 g/mol
• Exact Mass: 561.22
• IUPAC Name: N-[4-[(4R,5S)-5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide
• SMILES: COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3cccc4ccccc34)c2C)cc1
• InChI: InChI=1S/C33H31N5O2S/c1-21-19-27(22(2)37(21)29-13-8-10-23-9-4-5-11-26(23)29)32-31(28-12-6-7-18-34-28)36-33(41)38(32)25-16-14-24(15-17-25)35-30(39)20-40-3/h4-19,31-32H,20H2,1-3H3,(H,35,39)(H,36,41)/t31-,32-/m0/s1
• InChIKey: CMBNJIWGHRTHQB-ACHIHNKUSA-N
• XLogP: 6.40
• TPSA: 71.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.71
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of N-[4-[(4R,5S)-5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide (CID 100567997) is N-[4-[(4R,5S)-5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide.

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

The canonical SMILES for N-[4-[(4R,5S)-5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide is COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3cccc4ccccc34)c2C)cc1.

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

The InChIKey is CMBNJIWGHRTHQB-ACHIHNKUSA-N. The full InChI is InChI=1S/C33H31N5O2S/c1-21-19-27(22(2)37(21)29-13-8-10-23-9-4-5-11-26(23)29)32-31(28-12-6-7-18-34-28)36-33(41)38(32)25-16-14-24(15-17-25)35-30(39)20-40-3/h4-19,31-32H,20H2,1-3H3,(H,35,39)(H,36,41)/t31-,32-/m0/s1.

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

N-[4-[(4R,5S)-5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide has a molecular weight of 561.71 g/mol, XLogP of 6.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4R,5S)-5-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methoxyacetamide is sourced from PubChem (CID 100567997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).