2-[(4R,5S)-5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide

C28H28N6OS — CID 100660487

About 2-[(4R,5S)-5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide

2-[(4R,5S)-5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide (PubChem CID 100660487) has the molecular formula C28H28N6OS and a molecular weight of 496.64 g/mol. Its IUPAC name is 2-[(4R,5S)-5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[(4R,5S)-5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
• PubChem CID: 100660487
• Molecular Formula: C28H28N6OS
• Molecular Weight: 496.64 g/mol
• Exact Mass: 496.20
• IUPAC Name: 2-[(4R,5S)-5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide
• SMILES: Cc1ccc(-n2c(C)cc([C@H]3[C@H](c4ccccn4)NC(=S)N3CC(=O)Nc3ccccc3)c2C)nc1
• InChI: InChI=1S/C28H28N6OS/c1-18-12-13-24(30-16-18)34-19(2)15-22(20(34)3)27-26(23-11-7-8-14-29-23)32-28(36)33(27)17-25(35)31-21-9-5-4-6-10-21/h4-16,26-27H,17H2,1-3H3,(H,31,35)(H,32,36)/t26-,27-/m0/s1
• InChIKey: IWVXFZOLCPUTRO-SVBPBHIXSA-N
• XLogP: 4.80
• TPSA: 75.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.64
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,5S)-5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide?

The IUPAC name of 2-[(4R,5S)-5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide (CID 100660487) is 2-[(4R,5S)-5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide.

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

The canonical SMILES for 2-[(4R,5S)-5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide is Cc1ccc(-n2c(C)cc([C@H]3[C@H](c4ccccn4)NC(=S)N3CC(=O)Nc3ccccc3)c2C)nc1.

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

The InChIKey is IWVXFZOLCPUTRO-SVBPBHIXSA-N. The full InChI is InChI=1S/C28H28N6OS/c1-18-12-13-24(30-16-18)34-19(2)15-22(20(34)3)27-26(23-11-7-8-14-29-23)32-28(36)33(27)17-25(35)31-21-9-5-4-6-10-21/h4-16,26-27H,17H2,1-3H3,(H,31,35)(H,32,36)/t26-,27-/m0/s1.

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

2-[(4R,5S)-5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide has a molecular weight of 496.64 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R,5S)-5-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylacetamide is sourced from PubChem (CID 100660487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).