N-[4-[(4S,5S)-5-[5-(4-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide

C28H25FN4O3S — CID 100583190

About N-[4-[(4S,5S)-5-[5-(4-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide

N-[4-[(4S,5S)-5-[5-(4-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide (PubChem CID 100583190) has the molecular formula C28H25FN4O3S and a molecular weight of 516.60 g/mol. Its IUPAC name is N-[4-[(4S,5S)-5-[5-(4-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide.

Molecular Properties

• Compound Name: N-[4-[(4S,5S)-5-[5-(4-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide
• PubChem CID: 100583190
• Molecular Formula: C28H25FN4O3S
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.16
• IUPAC Name: N-[4-[(4S,5S)-5-[5-(4-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide
• SMILES: COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(F)cc3)o2)cc1C
• InChI: InChI=1S/C28H25FN4O3S/c1-17-15-20(10-11-21(17)31-25(34)16-35-2)33-27(26(32-28(33)37)22-5-3-4-14-30-22)24-13-12-23(36-24)18-6-8-19(29)9-7-18/h3-15,26-27H,16H2,1-2H3,(H,31,34)(H,32,37)/t26-,27-/m1/s1
• InChIKey: JFMQCNNBUYSTQR-KAYWLYCHSA-N
• XLogP: 5.55
• TPSA: 79.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4S,5S)-5-[5-(4-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide?

The IUPAC name of N-[4-[(4S,5S)-5-[5-(4-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide (CID 100583190) is N-[4-[(4S,5S)-5-[5-(4-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide.

What is the SMILES notation for N-[4-[(4S,5S)-5-[5-(4-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide?

The canonical SMILES for N-[4-[(4S,5S)-5-[5-(4-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide is COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccc(F)cc3)o2)cc1C.

What is the InChIKey of N-[4-[(4S,5S)-5-[5-(4-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide?

The InChIKey is JFMQCNNBUYSTQR-KAYWLYCHSA-N. The full InChI is InChI=1S/C28H25FN4O3S/c1-17-15-20(10-11-21(17)31-25(34)16-35-2)33-27(26(32-28(33)37)22-5-3-4-14-30-22)24-13-12-23(36-24)18-6-8-19(29)9-7-18/h3-15,26-27H,16H2,1-2H3,(H,31,34)(H,32,37)/t26-,27-/m1/s1.

What are the key properties of N-[4-[(4S,5S)-5-[5-(4-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide?

N-[4-[(4S,5S)-5-[5-(4-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide has a molecular weight of 516.60 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4S,5S)-5-[5-(4-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide is sourced from PubChem (CID 100583190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).