N-(2-fluorophenyl)-3-[(4R,5R)-5-(5-phenylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide

C27H23FN4O2S — CID 100700248

About N-(2-fluorophenyl)-3-[(4R,5R)-5-(5-phenylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide

N-(2-fluorophenyl)-3-[(4R,5R)-5-(5-phenylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (PubChem CID 100700248) has the molecular formula C27H23FN4O2S and a molecular weight of 486.57 g/mol. Its IUPAC name is N-(2-fluorophenyl)-3-[(4R,5R)-5-(5-phenylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

Molecular Properties

• Compound Name: N-(2-fluorophenyl)-3-[(4R,5R)-5-(5-phenylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
• PubChem CID: 100700248
• Molecular Formula: C27H23FN4O2S
• Molecular Weight: 486.57 g/mol
• Exact Mass: 486.15
• IUPAC Name: N-(2-fluorophenyl)-3-[(4R,5R)-5-(5-phenylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
• SMILES: O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccccc2)o1)Nc1ccccc1F
• InChI: InChI=1S/C27H23FN4O2S/c28-19-10-4-5-11-20(19)30-24(33)15-17-32-26(25(31-27(32)35)21-12-6-7-16-29-21)23-14-13-22(34-23)18-8-2-1-3-9-18/h1-14,16,25-26H,15,17H2,(H,30,33)(H,31,35)/t25-,26-/m0/s1
• InChIKey: CFTDEQMSSIHWJH-UIOOFZCWSA-N
• XLogP: 5.48
• TPSA: 70.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.57
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-3-[(4R,5R)-5-(5-phenylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?

The IUPAC name of N-(2-fluorophenyl)-3-[(4R,5R)-5-(5-phenylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (CID 100700248) is N-(2-fluorophenyl)-3-[(4R,5R)-5-(5-phenylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

What is the SMILES notation for N-(2-fluorophenyl)-3-[(4R,5R)-5-(5-phenylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?

The canonical SMILES for N-(2-fluorophenyl)-3-[(4R,5R)-5-(5-phenylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccccc2)o1)Nc1ccccc1F.

What is the InChIKey of N-(2-fluorophenyl)-3-[(4R,5R)-5-(5-phenylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?

The InChIKey is CFTDEQMSSIHWJH-UIOOFZCWSA-N. The full InChI is InChI=1S/C27H23FN4O2S/c28-19-10-4-5-11-20(19)30-24(33)15-17-32-26(25(31-27(32)35)21-12-6-7-16-29-21)23-14-13-22(34-23)18-8-2-1-3-9-18/h1-14,16,25-26H,15,17H2,(H,30,33)(H,31,35)/t25-,26-/m0/s1.

What are the key properties of N-(2-fluorophenyl)-3-[(4R,5R)-5-(5-phenylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?

N-(2-fluorophenyl)-3-[(4R,5R)-5-(5-phenylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide has a molecular weight of 486.57 g/mol, XLogP of 5.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-fluorophenyl)-3-[(4R,5R)-5-(5-phenylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is sourced from PubChem (CID 100700248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).