N-[4-[(4S,5R)-5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide

C27H33N5OS — CID 100555179

About N-[4-[(4S,5R)-5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide

N-[4-[(4S,5R)-5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide (PubChem CID 100555179) has the molecular formula C27H33N5OS and a molecular weight of 475.66 g/mol. Its IUPAC name is N-[4-[(4S,5R)-5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide.

Molecular Properties

• Compound Name: N-[4-[(4S,5R)-5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide
• PubChem CID: 100555179
• Molecular Formula: C27H33N5OS
• Molecular Weight: 475.66 g/mol
• Exact Mass: 475.24
• IUPAC Name: N-[4-[(4S,5R)-5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide
• SMILES: CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(C(C)C)c2C)cc1C
• InChI: InChI=1S/C27H33N5OS/c1-7-24(33)29-22-12-11-20(14-17(22)4)32-26(21-15-18(5)31(16(2)3)19(21)6)25(30-27(32)34)23-10-8-9-13-28-23/h8-16,25-26H,7H2,1-6H3,(H,29,33)(H,30,34)/t25-,26-/m1/s1
• InChIKey: RHXLNLWRRIYSFZ-CLJLJLNGSA-N
• XLogP: 5.91
• TPSA: 62.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.66
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4S,5R)-5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide?

The IUPAC name of N-[4-[(4S,5R)-5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide (CID 100555179) is N-[4-[(4S,5R)-5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide.

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

The canonical SMILES for N-[4-[(4S,5R)-5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide is CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(C(C)C)c2C)cc1C.

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

The InChIKey is RHXLNLWRRIYSFZ-CLJLJLNGSA-N. The full InChI is InChI=1S/C27H33N5OS/c1-7-24(33)29-22-12-11-20(14-17(22)4)32-26(21-15-18(5)31(16(2)3)19(21)6)25(30-27(32)34)23-10-8-9-13-28-23/h8-16,25-26H,7H2,1-6H3,(H,29,33)(H,30,34)/t25-,26-/m1/s1.

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

N-[4-[(4S,5R)-5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide has a molecular weight of 475.66 g/mol, XLogP of 5.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4S,5R)-5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide is sourced from PubChem (CID 100555179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).