3-[5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide

C26H31N5OS — CID 133208478

About 3-[5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide

3-[5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide (PubChem CID 133208478) has the molecular formula C26H31N5OS and a molecular weight of 461.64 g/mol. Its IUPAC name is 3-[5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide.

Molecular Properties

• Compound Name: 3-[5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide
• PubChem CID: 133208478
• Molecular Formula: C26H31N5OS
• Molecular Weight: 461.64 g/mol
• Exact Mass: 461.22
• IUPAC Name: 3-[5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide
• SMILES: Cc1cc(C2C(c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2)c(C)n1C(C)C
• InChI: InChI=1S/C26H31N5OS/c1-17(2)31-18(3)16-21(19(31)4)25-24(22-12-8-9-14-27-22)29-26(33)30(25)15-13-23(32)28-20-10-6-5-7-11-20/h5-12,14,16-17,24-25H,13,15H2,1-4H3,(H,28,32)(H,29,33)
• InChIKey: QAUGVNPPJWYCEO-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 62.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.64
LogP ≤ 5	5.08
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 3-[5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide?

The IUPAC name of 3-[5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide (CID 133208478) is 3-[5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide.

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

The canonical SMILES for 3-[5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide is Cc1cc(C2C(c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2)c(C)n1C(C)C.

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

The InChIKey is QAUGVNPPJWYCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5OS/c1-17(2)31-18(3)16-21(19(31)4)25-24(22-12-8-9-14-27-22)29-26(33)30(25)15-13-23(32)28-20-10-6-5-7-11-20/h5-12,14,16-17,24-25H,13,15H2,1-4H3,(H,28,32)(H,29,33).

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

3-[5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide has a molecular weight of 461.64 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide is sourced from PubChem (CID 133208478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).