2-[(4R,5R)-5-[1-(5-methyl-2-pyridinyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide

C26H24N6OS — CID 100656309

About 2-[(4R,5R)-5-[1-(5-methyl-2-pyridinyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide

2-[(4R,5R)-5-[1-(5-methyl-2-pyridinyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide (PubChem CID 100656309) has the molecular formula C26H24N6OS and a molecular weight of 468.59 g/mol. Its IUPAC name is 2-[(4R,5R)-5-[1-(5-methyl-2-pyridinyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[(4R,5R)-5-[1-(5-methyl-2-pyridinyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
• PubChem CID: 100656309
• Molecular Formula: C26H24N6OS
• Molecular Weight: 468.59 g/mol
• Exact Mass: 468.17
• IUPAC Name: 2-[(4R,5R)-5-[1-(5-methyl-2-pyridinyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
• SMILES: Cc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CC(=O)Nc2ccccc2)nc1
• InChI: InChI=1S/C26H24N6OS/c1-18-12-13-22(28-16-18)31-15-7-11-21(31)25-24(20-10-5-6-14-27-20)30-26(34)32(25)17-23(33)29-19-8-3-2-4-9-19/h2-16,24-25H,17H2,1H3,(H,29,33)(H,30,34)/t24-,25-/m0/s1
• InChIKey: AQMZSLWUZXQCFR-DQEYMECFSA-N
• XLogP: 4.19
• TPSA: 75.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.59
LogP ≤ 5	4.19
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 2-[(4R,5R)-5-[1-(5-methyl-2-pyridinyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide?

The IUPAC name of 2-[(4R,5R)-5-[1-(5-methyl-2-pyridinyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide (CID 100656309) is 2-[(4R,5R)-5-[1-(5-methyl-2-pyridinyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide.

What is the SMILES notation for 2-[(4R,5R)-5-[1-(5-methyl-2-pyridinyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide?

The canonical SMILES for 2-[(4R,5R)-5-[1-(5-methyl-2-pyridinyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide is Cc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CC(=O)Nc2ccccc2)nc1.

What is the InChIKey of 2-[(4R,5R)-5-[1-(5-methyl-2-pyridinyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide?

The InChIKey is AQMZSLWUZXQCFR-DQEYMECFSA-N. The full InChI is InChI=1S/C26H24N6OS/c1-18-12-13-22(28-16-18)31-15-7-11-21(31)25-24(20-10-5-6-14-27-20)30-26(34)32(25)17-23(33)29-19-8-3-2-4-9-19/h2-16,24-25H,17H2,1H3,(H,29,33)(H,30,34)/t24-,25-/m0/s1.

What are the key properties of 2-[(4R,5R)-5-[1-(5-methyl-2-pyridinyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide?

2-[(4R,5R)-5-[1-(5-methyl-2-pyridinyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide has a molecular weight of 468.59 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R,5R)-5-[1-(5-methyl-2-pyridinyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide is sourced from PubChem (CID 100656309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).