N-[2-methoxy-4-[(4R,5S)-5-(5-phenylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide

C28H26N4O3S — CID 100564481

About N-[2-methoxy-4-[(4R,5S)-5-(5-phenylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide

N-[2-methoxy-4-[(4R,5S)-5-(5-phenylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide (PubChem CID 100564481) has the molecular formula C28H26N4O3S and a molecular weight of 498.61 g/mol. Its IUPAC name is N-[2-methoxy-4-[(4R,5S)-5-(5-phenylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide.

Molecular Properties

• Compound Name: N-[2-methoxy-4-[(4R,5S)-5-(5-phenylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide
• PubChem CID: 100564481
• Molecular Formula: C28H26N4O3S
• Molecular Weight: 498.61 g/mol
• Exact Mass: 498.17
• IUPAC Name: N-[2-methoxy-4-[(4R,5S)-5-(5-phenylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide
• SMILES: CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccccc3)o2)cc1OC
• InChI: InChI=1S/C28H26N4O3S/c1-3-25(33)30-20-13-12-19(17-24(20)34-2)32-27(26(31-28(32)36)21-11-7-8-16-29-21)23-15-14-22(35-23)18-9-5-4-6-10-18/h4-17,26-27H,3H2,1-2H3,(H,30,33)(H,31,36)/t26-,27+/m0/s1
• InChIKey: ZHSHWARXBGLCPG-RRPNLBNLSA-N
• XLogP: 5.88
• TPSA: 79.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.61
LogP ≤ 5	5.88
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-[2-methoxy-4-[(4R,5S)-5-(5-phenylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide?

The IUPAC name of N-[2-methoxy-4-[(4R,5S)-5-(5-phenylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide (CID 100564481) is N-[2-methoxy-4-[(4R,5S)-5-(5-phenylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide.

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

The canonical SMILES for N-[2-methoxy-4-[(4R,5S)-5-(5-phenylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide is CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3ccccc3)o2)cc1OC.

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

The InChIKey is ZHSHWARXBGLCPG-RRPNLBNLSA-N. The full InChI is InChI=1S/C28H26N4O3S/c1-3-25(33)30-20-13-12-19(17-24(20)34-2)32-27(26(31-28(32)36)21-11-7-8-16-29-21)23-15-14-22(35-23)18-9-5-4-6-10-18/h4-17,26-27H,3H2,1-2H3,(H,30,33)(H,31,36)/t26-,27+/m0/s1.

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

N-[2-methoxy-4-[(4R,5S)-5-(5-phenylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide has a molecular weight of 498.61 g/mol, XLogP of 5.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methoxy-4-[(4R,5S)-5-(5-phenylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide is sourced from PubChem (CID 100564481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).