N-[4-[(4R,5R)-5-[5-(4-chlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide

C28H25ClN4O3S — CID 100564538

About N-[4-[(4R,5R)-5-[5-(4-chlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide

N-[4-[(4R,5R)-5-[5-(4-chlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide (PubChem CID 100564538) has the molecular formula C28H25ClN4O3S and a molecular weight of 533.05 g/mol. Its IUPAC name is N-[4-[(4R,5R)-5-[5-(4-chlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide.

Molecular Properties

• Compound Name: N-[4-[(4R,5R)-5-[5-(4-chlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide
• PubChem CID: 100564538
• Molecular Formula: C28H25ClN4O3S
• Molecular Weight: 533.05 g/mol
• Exact Mass: 532.13
• IUPAC Name: N-[4-[(4R,5R)-5-[5-(4-chlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide
• SMILES: CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Cl)cc3)o2)cc1OC
• InChI: InChI=1S/C28H25ClN4O3S/c1-3-25(34)31-20-12-11-19(16-24(20)35-2)33-27(26(32-28(33)37)21-6-4-5-15-30-21)23-14-13-22(36-23)17-7-9-18(29)10-8-17/h4-16,26-27H,3H2,1-2H3,(H,31,34)(H,32,37)/t26-,27-/m0/s1
• InChIKey: YXYIBFAOJCLMPU-SVBPBHIXSA-N
• XLogP: 6.53
• 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	533.05
LogP ≤ 5	6.53
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-[(4R,5R)-5-[5-(4-chlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide?

The IUPAC name of N-[4-[(4R,5R)-5-[5-(4-chlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide (CID 100564538) is N-[4-[(4R,5R)-5-[5-(4-chlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide.

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

The canonical SMILES for N-[4-[(4R,5R)-5-[5-(4-chlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide is CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3ccc(Cl)cc3)o2)cc1OC.

What is the InChIKey of N-[4-[(4R,5R)-5-[5-(4-chlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide?

The InChIKey is YXYIBFAOJCLMPU-SVBPBHIXSA-N. The full InChI is InChI=1S/C28H25ClN4O3S/c1-3-25(34)31-20-12-11-19(16-24(20)35-2)33-27(26(32-28(33)37)21-6-4-5-15-30-21)23-14-13-22(36-23)17-7-9-18(29)10-8-17/h4-16,26-27H,3H2,1-2H3,(H,31,34)(H,32,37)/t26-,27-/m0/s1.

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

N-[4-[(4R,5R)-5-[5-(4-chlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide has a molecular weight of 533.05 g/mol, XLogP of 6.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4R,5R)-5-[5-(4-chlorophenyl)furan-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]propanamide is sourced from PubChem (CID 100564538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).