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

C34H33N5O2S — CID 100729489

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

3-[(4S,5S)-5-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide (PubChem CID 100729489) has the molecular formula C34H33N5O2S and a molecular weight of 575.74 g/mol. Its IUPAC name is 3-[(4S,5S)-5-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide.

Molecular Properties

• Compound Name: 3-[(4S,5S)-5-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide
• PubChem CID: 100729489
• Molecular Formula: C34H33N5O2S
• Molecular Weight: 575.74 g/mol
• Exact Mass: 575.24
• IUPAC Name: 3-[(4S,5S)-5-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide
• SMILES: COc1ccc(-n2c(C)cc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCC(=O)Nc3cccc4ccccc34)c2C)cc1
• InChI: InChI=1S/C34H33N5O2S/c1-22-21-28(23(2)39(22)25-14-16-26(41-3)17-15-25)33-32(30-12-6-7-19-35-30)37-34(42)38(33)20-18-31(40)36-29-13-8-10-24-9-4-5-11-27(24)29/h4-17,19,21,32-33H,18,20H2,1-3H3,(H,36,40)(H,37,42)/t32-,33+/m1/s1
• InChIKey: ZDJQKKSZGCIJNO-SAIUNTKASA-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-[(4S,5S)-5-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide?

The IUPAC name of 3-[(4S,5S)-5-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide (CID 100729489) is 3-[(4S,5S)-5-[1-(4-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-[(4S,5S)-5-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide?

The canonical SMILES for 3-[(4S,5S)-5-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide is COc1ccc(-n2c(C)cc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCC(=O)Nc3cccc4ccccc34)c2C)cc1.

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

The InChIKey is ZDJQKKSZGCIJNO-SAIUNTKASA-N. The full InChI is InChI=1S/C34H33N5O2S/c1-22-21-28(23(2)39(22)25-14-16-26(41-3)17-15-25)33-32(30-12-6-7-19-35-30)37-34(42)38(33)20-18-31(40)36-29-13-8-10-24-9-4-5-11-27(24)29/h4-17,19,21,32-33H,18,20H2,1-3H3,(H,36,40)(H,37,42)/t32-,33+/m1/s1.

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

3-[(4S,5S)-5-[1-(4-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-[(4S,5S)-5-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide is sourced from PubChem (CID 100729489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).