3-[5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide

C34H33N5O2S — CID 133197763

About 3-[5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide

3-[5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide (PubChem CID 133197763) has the molecular formula C34H33N5O2S and a molecular weight of 575.74 g/mol. Its IUPAC name is 3-[5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide.

Molecular Properties

• Compound Name: 3-[5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide
• PubChem CID: 133197763
• Molecular Formula: C34H33N5O2S
• Molecular Weight: 575.74 g/mol
• Exact Mass: 575.24
• IUPAC Name: 3-[5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide
• SMILES: COc1cccc(-n2c(C)cc(C3C(c4ccccn4)NC(=S)N3CCC(=O)Nc3cccc4ccccc34)c2C)c1
• InChI: InChI=1S/C34H33N5O2S/c1-22-20-28(23(2)39(22)25-12-9-13-26(21-25)41-3)33-32(30-15-6-7-18-35-30)37-34(42)38(33)19-17-31(40)36-29-16-8-11-24-10-4-5-14-27(24)29/h4-16,18,20-21,32-33H,17,19H2,1-3H3,(H,36,40)(H,37,42)
• InChIKey: DGKCCZXTUMKLHV-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 71.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.74
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide?

The IUPAC name of 3-[5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide (CID 133197763) is 3-[5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide.

What is the SMILES notation for 3-[5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide?

The canonical SMILES for 3-[5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide is COc1cccc(-n2c(C)cc(C3C(c4ccccn4)NC(=S)N3CCC(=O)Nc3cccc4ccccc34)c2C)c1.

What is the InChIKey of 3-[5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide?

The InChIKey is DGKCCZXTUMKLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N5O2S/c1-22-20-28(23(2)39(22)25-12-9-13-26(21-25)41-3)33-32(30-15-6-7-18-35-30)37-34(42)38(33)19-17-31(40)36-29-16-8-11-24-10-4-5-14-27(24)29/h4-16,18,20-21,32-33H,17,19H2,1-3H3,(H,36,40)(H,37,42).

What are the key properties of 3-[5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide?

3-[5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide has a molecular weight of 575.74 g/mol, XLogP of 6.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide is sourced from PubChem (CID 133197763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).