N-(2,5-dimethylphenyl)-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidin-1-yl]propanamide

C32H37N5OS — CID 125065626

About N-(2,5-dimethylphenyl)-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidin-1-yl]propanamide

N-(2,5-dimethylphenyl)-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidin-1-yl]propanamide (PubChem CID 125065626) has the molecular formula C32H37N5OS and a molecular weight of 539.75 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidin-1-yl]propanamide.

Molecular Properties

• Compound Name: N-(2,5-dimethylphenyl)-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidin-1-yl]propanamide
• PubChem CID: 125065626
• Molecular Formula: C32H37N5OS
• Molecular Weight: 539.75 g/mol
• Exact Mass: 539.27
• IUPAC Name: N-(2,5-dimethylphenyl)-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidin-1-yl]propanamide
• SMILES: CC1=CC(C)(C)N(C)c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CCC(=O)Nc3cc(C)ccc3C)cc21
• InChI: InChI=1S/C32H37N5OS/c1-20-10-11-21(2)26(17-20)34-28(38)14-16-37-30(29(35-31(37)39)25-9-7-8-15-33-25)23-12-13-27-24(18-23)22(3)19-32(4,5)36(27)6/h7-13,15,17-19,29-30H,14,16H2,1-6H3,(H,34,38)(H,35,39)/t29-,30-/m1/s1
• InChIKey: GZJCLAHPOHXAIL-LOYHVIPDSA-N
• XLogP: 6.33
• TPSA: 60.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.75
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidin-1-yl]propanamide?

The IUPAC name of N-(2,5-dimethylphenyl)-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidin-1-yl]propanamide (CID 125065626) is N-(2,5-dimethylphenyl)-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidin-1-yl]propanamide.

What is the SMILES notation for N-(2,5-dimethylphenyl)-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidin-1-yl]propanamide?

The canonical SMILES for N-(2,5-dimethylphenyl)-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidin-1-yl]propanamide is CC1=CC(C)(C)N(C)c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CCC(=O)Nc3cc(C)ccc3C)cc21.

What is the InChIKey of N-(2,5-dimethylphenyl)-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidin-1-yl]propanamide?

The InChIKey is GZJCLAHPOHXAIL-LOYHVIPDSA-N. The full InChI is InChI=1S/C32H37N5OS/c1-20-10-11-21(2)26(17-20)34-28(38)14-16-37-30(29(35-31(37)39)25-9-7-8-15-33-25)23-12-13-27-24(18-23)22(3)19-32(4,5)36(27)6/h7-13,15,17-19,29-30H,14,16H2,1-6H3,(H,34,38)(H,35,39)/t29-,30-/m1/s1.

What are the key properties of N-(2,5-dimethylphenyl)-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidin-1-yl]propanamide?

N-(2,5-dimethylphenyl)-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidin-1-yl]propanamide has a molecular weight of 539.75 g/mol, XLogP of 6.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,5-dimethylphenyl)-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidin-1-yl]propanamide is sourced from PubChem (CID 125065626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).