N-[5-[5-[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide

C33H36N6O3S — CID 133243788

About N-[5-[5-[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide

N-[5-[5-[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide (PubChem CID 133243788) has the molecular formula C33H36N6O3S and a molecular weight of 596.76 g/mol. Its IUPAC name is N-[5-[5-[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide.

Molecular Properties

• Compound Name: N-[5-[5-[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide
• PubChem CID: 133243788
• Molecular Formula: C33H36N6O3S
• Molecular Weight: 596.76 g/mol
• Exact Mass: 596.26
• IUPAC Name: N-[5-[5-[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide
• SMILES: COc1ccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3ccc(N4CCOCC4)cc3)c2C)cc1NC(C)=O
• InChI: InChI=1S/C33H36N6O3S/c1-21-19-27(22(2)38(21)25-10-8-24(9-11-25)37-15-17-42-18-16-37)32-31(28-7-5-6-14-34-28)36-33(43)39(32)26-12-13-30(41-4)29(20-26)35-23(3)40/h5-14,19-20,31-32H,15-18H2,1-4H3,(H,35,40)(H,36,43)
• InChIKey: MEVFTXKEPGUVHZ-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 83.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.76
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide?

The IUPAC name of N-[5-[5-[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide (CID 133243788) is N-[5-[5-[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide.

What is the SMILES notation for N-[5-[5-[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide?

The canonical SMILES for N-[5-[5-[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide is COc1ccc(N2C(=S)NC(c3ccccn3)C2c2cc(C)n(-c3ccc(N4CCOCC4)cc3)c2C)cc1NC(C)=O.

What is the InChIKey of N-[5-[5-[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide?

The InChIKey is MEVFTXKEPGUVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O3S/c1-21-19-27(22(2)38(21)25-10-8-24(9-11-25)37-15-17-42-18-16-37)32-31(28-7-5-6-14-34-28)36-33(43)39(32)26-12-13-30(41-4)29(20-26)35-23(3)40/h5-14,19-20,31-32H,15-18H2,1-4H3,(H,35,40)(H,36,43).

What are the key properties of N-[5-[5-[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide?

N-[5-[5-[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide has a molecular weight of 596.76 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[5-[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide is sourced from PubChem (CID 133243788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).