N-[4-[(4R,5S)-5-[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide

C30H28N8O2S — CID 100535459

About N-[4-[(4R,5S)-5-[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide

N-[4-[(4R,5S)-5-[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide (PubChem CID 100535459) has the molecular formula C30H28N8O2S and a molecular weight of 564.68 g/mol. Its IUPAC name is N-[4-[(4R,5S)-5-[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide.

Molecular Properties

• Compound Name: N-[4-[(4R,5S)-5-[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide
• PubChem CID: 100535459
• Molecular Formula: C30H28N8O2S
• Molecular Weight: 564.68 g/mol
• Exact Mass: 564.21
• IUPAC Name: N-[4-[(4R,5S)-5-[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide
• SMILES: Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)COc3ccccc3)cc2)c(C)n1-n1cnnc1
• InChI: InChI=1S/C30H28N8O2S/c1-20-16-25(21(2)38(20)36-18-32-33-19-36)29-28(26-10-6-7-15-31-26)35-30(41)37(29)23-13-11-22(12-14-23)34-27(39)17-40-24-8-4-3-5-9-24/h3-16,18-19,28-29H,17H2,1-2H3,(H,34,39)(H,35,41)/t28-,29-/m0/s1
• InChIKey: VICFRYZJJMVZJA-VMPREFPWSA-N
• XLogP: 4.60
• TPSA: 102.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.68
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[4-[(4R,5S)-5-[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide (CID 100535459) is N-[4-[(4R,5S)-5-[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide.

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

The canonical SMILES for N-[4-[(4R,5S)-5-[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide is Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)COc3ccccc3)cc2)c(C)n1-n1cnnc1.

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

The InChIKey is VICFRYZJJMVZJA-VMPREFPWSA-N. The full InChI is InChI=1S/C30H28N8O2S/c1-20-16-25(21(2)38(20)36-18-32-33-19-36)29-28(26-10-6-7-15-31-26)35-30(41)37(29)23-13-11-22(12-14-23)34-27(39)17-40-24-8-4-3-5-9-24/h3-16,18-19,28-29H,17H2,1-2H3,(H,34,39)(H,35,41)/t28-,29-/m0/s1.

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

N-[4-[(4R,5S)-5-[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide has a molecular weight of 564.68 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4R,5S)-5-[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide is sourced from PubChem (CID 100535459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).