3-[(4R,5S)-5-(5-methyl-1-pyridin-3-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide

C27H26N6OS — CID 100666513

About 3-[(4R,5S)-5-(5-methyl-1-pyridin-3-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide

3-[(4R,5S)-5-(5-methyl-1-pyridin-3-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide (PubChem CID 100666513) has the molecular formula C27H26N6OS and a molecular weight of 482.61 g/mol. Its IUPAC name is 3-[(4R,5S)-5-(5-methyl-1-pyridin-3-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide.

Molecular Properties

• Compound Name: 3-[(4R,5S)-5-(5-methyl-1-pyridin-3-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide
• PubChem CID: 100666513
• Molecular Formula: C27H26N6OS
• Molecular Weight: 482.61 g/mol
• Exact Mass: 482.19
• IUPAC Name: 3-[(4R,5S)-5-(5-methyl-1-pyridin-3-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide
• SMILES: Cc1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2)n1-c1cccnc1
• InChI: InChI=1S/C27H26N6OS/c1-19-12-13-23(33(19)21-10-7-15-28-18-21)26-25(22-11-5-6-16-29-22)31-27(35)32(26)17-14-24(34)30-20-8-3-2-4-9-20/h2-13,15-16,18,25-26H,14,17H2,1H3,(H,30,34)(H,31,35)/t25-,26+/m0/s1
• InChIKey: UGWKJWYEQJKZFV-IZZNHLLZSA-N
• XLogP: 4.58
• TPSA: 75.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.61
LogP ≤ 5	4.58
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 3-[(4R,5S)-5-(5-methyl-1-pyridin-3-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide?

The IUPAC name of 3-[(4R,5S)-5-(5-methyl-1-pyridin-3-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide (CID 100666513) is 3-[(4R,5S)-5-(5-methyl-1-pyridin-3-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide.

What is the SMILES notation for 3-[(4R,5S)-5-(5-methyl-1-pyridin-3-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide?

The canonical SMILES for 3-[(4R,5S)-5-(5-methyl-1-pyridin-3-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide is Cc1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2)n1-c1cccnc1.

What is the InChIKey of 3-[(4R,5S)-5-(5-methyl-1-pyridin-3-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide?

The InChIKey is UGWKJWYEQJKZFV-IZZNHLLZSA-N. The full InChI is InChI=1S/C27H26N6OS/c1-19-12-13-23(33(19)21-10-7-15-28-18-21)26-25(22-11-5-6-16-29-22)31-27(35)32(26)17-14-24(34)30-20-8-3-2-4-9-20/h2-13,15-16,18,25-26H,14,17H2,1H3,(H,30,34)(H,31,35)/t25-,26+/m0/s1.

What are the key properties of 3-[(4R,5S)-5-(5-methyl-1-pyridin-3-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide?

3-[(4R,5S)-5-(5-methyl-1-pyridin-3-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide has a molecular weight of 482.61 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4R,5S)-5-(5-methyl-1-pyridin-3-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide is sourced from PubChem (CID 100666513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).