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

C29H27FN4O2S — CID 100677852

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

N-(2-ethylphenyl)-3-[(4S,5R)-5-[5-(4-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (PubChem CID 100677852) has the molecular formula C29H27FN4O2S and a molecular weight of 514.63 g/mol. Its IUPAC name is N-(2-ethylphenyl)-3-[(4S,5R)-5-[5-(4-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

Molecular Properties

• Compound Name: N-(2-ethylphenyl)-3-[(4S,5R)-5-[5-(4-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
• PubChem CID: 100677852
• Molecular Formula: C29H27FN4O2S
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.18
• IUPAC Name: N-(2-ethylphenyl)-3-[(4S,5R)-5-[5-(4-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
• SMILES: CCc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(F)cc2)o1
• InChI: InChI=1S/C29H27FN4O2S/c1-2-19-7-3-4-8-22(19)32-26(35)16-18-34-28(27(33-29(34)37)23-9-5-6-17-31-23)25-15-14-24(36-25)20-10-12-21(30)13-11-20/h3-15,17,27-28H,2,16,18H2,1H3,(H,32,35)(H,33,37)/t27-,28+/m1/s1
• InChIKey: ANTMEUHVKKLYPP-IZLXSDGUSA-N
• XLogP: 6.04
• TPSA: 70.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	6.04
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-ethylphenyl)-3-[(4S,5R)-5-[5-(4-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?

The IUPAC name of N-(2-ethylphenyl)-3-[(4S,5R)-5-[5-(4-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (CID 100677852) is N-(2-ethylphenyl)-3-[(4S,5R)-5-[5-(4-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

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

The canonical SMILES for N-(2-ethylphenyl)-3-[(4S,5R)-5-[5-(4-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is CCc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(F)cc2)o1.

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

The InChIKey is ANTMEUHVKKLYPP-IZLXSDGUSA-N. The full InChI is InChI=1S/C29H27FN4O2S/c1-2-19-7-3-4-8-22(19)32-26(35)16-18-34-28(27(33-29(34)37)23-9-5-6-17-31-23)25-15-14-24(36-25)20-10-12-21(30)13-11-20/h3-15,17,27-28H,2,16,18H2,1H3,(H,32,35)(H,33,37)/t27-,28+/m1/s1.

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

N-(2-ethylphenyl)-3-[(4S,5R)-5-[5-(4-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide has a molecular weight of 514.63 g/mol, XLogP of 6.04, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-ethylphenyl)-3-[(4S,5R)-5-[5-(4-fluorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is sourced from PubChem (CID 100677852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).