N-[4-[5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-chlorophenyl]-2-methoxyacetamide

C25H28ClN5O2S — CID 133243285

About N-[4-[5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-chlorophenyl]-2-methoxyacetamide

N-[4-[5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-chlorophenyl]-2-methoxyacetamide (PubChem CID 133243285) has the molecular formula C25H28ClN5O2S and a molecular weight of 498.05 g/mol. Its IUPAC name is N-[4-[5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-chlorophenyl]-2-methoxyacetamide.

Molecular Properties

• Compound Name: N-[4-[5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-chlorophenyl]-2-methoxyacetamide
• PubChem CID: 133243285
• Molecular Formula: C25H28ClN5O2S
• Molecular Weight: 498.05 g/mol
• Exact Mass: 497.17
• IUPAC Name: N-[4-[5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-chlorophenyl]-2-methoxyacetamide
• SMILES: COCC(=O)Nc1ccc(N2C(=S)NC(c3ccccn3)C2c2ccn(C(C)(C)C)c2)cc1Cl
• InChI: InChI=1S/C25H28ClN5O2S/c1-25(2,3)30-12-10-16(14-30)23-22(20-7-5-6-11-27-20)29-24(34)31(23)17-8-9-19(18(26)13-17)28-21(32)15-33-4/h5-14,22-23H,15H2,1-4H3,(H,28,32)(H,29,34)
• InChIKey: XQGNBMQILSQFOF-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 71.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.05
LogP ≤ 5	5.05
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-[5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-chlorophenyl]-2-methoxyacetamide?

The IUPAC name of N-[4-[5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-chlorophenyl]-2-methoxyacetamide (CID 133243285) is N-[4-[5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-chlorophenyl]-2-methoxyacetamide.

What is the SMILES notation for N-[4-[5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-chlorophenyl]-2-methoxyacetamide?

The canonical SMILES for N-[4-[5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-chlorophenyl]-2-methoxyacetamide is COCC(=O)Nc1ccc(N2C(=S)NC(c3ccccn3)C2c2ccn(C(C)(C)C)c2)cc1Cl.

What is the InChIKey of N-[4-[5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-chlorophenyl]-2-methoxyacetamide?

The InChIKey is XQGNBMQILSQFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O2S/c1-25(2,3)30-12-10-16(14-30)23-22(20-7-5-6-11-27-20)29-24(34)31(23)17-8-9-19(18(26)13-17)28-21(32)15-33-4/h5-14,22-23H,15H2,1-4H3,(H,28,32)(H,29,34).

What are the key properties of N-[4-[5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-chlorophenyl]-2-methoxyacetamide?

N-[4-[5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-chlorophenyl]-2-methoxyacetamide has a molecular weight of 498.05 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-(1-tert-butylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-chlorophenyl]-2-methoxyacetamide is sourced from PubChem (CID 133243285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).