N-[4-[(4S,5S)-5-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide

C31H31N5O2S — CID 100535479

About N-[4-[(4S,5S)-5-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide

N-[4-[(4S,5S)-5-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide (PubChem CID 100535479) has the molecular formula C31H31N5O2S and a molecular weight of 537.69 g/mol. Its IUPAC name is N-[4-[(4S,5S)-5-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide.

Molecular Properties

• Compound Name: N-[4-[(4S,5S)-5-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide
• PubChem CID: 100535479
• Molecular Formula: C31H31N5O2S
• Molecular Weight: 537.69 g/mol
• Exact Mass: 537.22
• IUPAC Name: N-[4-[(4S,5S)-5-(1-cyclopropyl-2,5-dimethylpyrrol-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)n1C1CC1
• InChI: InChI=1S/C31H31N5O2S/c1-20-18-26(21(2)35(20)23-15-16-23)30-29(27-10-6-7-17-32-27)34-31(39)36(30)24-13-11-22(12-14-24)33-28(37)19-38-25-8-4-3-5-9-25/h3-14,17-18,23,29-30H,15-16,19H2,1-2H3,(H,33,37)(H,34,39)/t29-,30+/m1/s1
• InChIKey: GQHRWYYYJPRUIV-IHLOFXLRSA-N
• XLogP: 6.03
• TPSA: 71.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.69
LogP ≤ 5	6.03
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-[(4S,5S)-5-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide?

The IUPAC name of N-[4-[(4S,5S)-5-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide (CID 100535479) is N-[4-[(4S,5S)-5-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide.

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

The canonical SMILES for N-[4-[(4S,5S)-5-(1-cyclopropyl-2,5-dimethylpyrrol-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)n1C1CC1.

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

The InChIKey is GQHRWYYYJPRUIV-IHLOFXLRSA-N. The full InChI is InChI=1S/C31H31N5O2S/c1-20-18-26(21(2)35(20)23-15-16-23)30-29(27-10-6-7-17-32-27)34-31(39)36(30)24-13-11-22(12-14-24)33-28(37)19-38-25-8-4-3-5-9-25/h3-14,17-18,23,29-30H,15-16,19H2,1-2H3,(H,33,37)(H,34,39)/t29-,30+/m1/s1.

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

N-[4-[(4S,5S)-5-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide has a molecular weight of 537.69 g/mol, XLogP of 6.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4S,5S)-5-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-phenoxyacetamide is sourced from PubChem (CID 100535479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).