3-[(4S,5S)-5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide

C34H40N6OS — CID 100682976

About 3-[(4S,5S)-5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide

3-[(4S,5S)-5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide (PubChem CID 100682976) has the molecular formula C34H40N6OS and a molecular weight of 580.80 g/mol. Its IUPAC name is 3-[(4S,5S)-5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide.

Molecular Properties

• Compound Name: 3-[(4S,5S)-5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide
• PubChem CID: 100682976
• Molecular Formula: C34H40N6OS
• Molecular Weight: 580.80 g/mol
• Exact Mass: 580.30
• IUPAC Name: 3-[(4S,5S)-5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide
• SMILES: CCN(CC)c1ccc(-n2c(C)cc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCC(=O)Nc3ccc(C)cc3)c2C)cc1
• InChI: InChI=1S/C34H40N6OS/c1-6-38(7-2)27-15-17-28(18-16-27)40-24(4)22-29(25(40)5)33-32(30-10-8-9-20-35-30)37-34(42)39(33)21-19-31(41)36-26-13-11-23(3)12-14-26/h8-18,20,22,32-33H,6-7,19,21H2,1-5H3,(H,36,41)(H,37,42)/t32-,33+/m1/s1
• InChIKey: KGSWXZGRFQFZQQ-SAIUNTKASA-N
• XLogP: 6.65
• TPSA: 65.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.80
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 3-[(4S,5S)-5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide?

The IUPAC name of 3-[(4S,5S)-5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide (CID 100682976) is 3-[(4S,5S)-5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide.

What is the SMILES notation for 3-[(4S,5S)-5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide?

The canonical SMILES for 3-[(4S,5S)-5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide is CCN(CC)c1ccc(-n2c(C)cc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCC(=O)Nc3ccc(C)cc3)c2C)cc1.

What is the InChIKey of 3-[(4S,5S)-5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide?

The InChIKey is KGSWXZGRFQFZQQ-SAIUNTKASA-N. The full InChI is InChI=1S/C34H40N6OS/c1-6-38(7-2)27-15-17-28(18-16-27)40-24(4)22-29(25(40)5)33-32(30-10-8-9-20-35-30)37-34(42)39(33)21-19-31(41)36-26-13-11-23(3)12-14-26/h8-18,20,22,32-33H,6-7,19,21H2,1-5H3,(H,36,41)(H,37,42)/t32-,33+/m1/s1.

What are the key properties of 3-[(4S,5S)-5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide?

3-[(4S,5S)-5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide has a molecular weight of 580.80 g/mol, XLogP of 6.65, 10 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-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide is sourced from PubChem (CID 100682976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).