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

C31H35N5OS — CID 125065636

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

N-(3-methylphenyl)-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidin-1-yl]propanamide (PubChem CID 125065636) has the molecular formula C31H35N5OS and a molecular weight of 525.72 g/mol. Its IUPAC name is N-(3-methylphenyl)-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-(3-methylphenyl)-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidin-1-yl]propanamide
• PubChem CID: 125065636
• Molecular Formula: C31H35N5OS
• Molecular Weight: 525.72 g/mol
• Exact Mass: 525.26
• IUPAC Name: N-(3-methylphenyl)-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)Nc3cccc(C)c3)cc21
• InChI: InChI=1S/C31H35N5OS/c1-20-9-8-10-23(17-20)33-27(37)14-16-36-29(28(34-30(36)38)25-11-6-7-15-32-25)22-12-13-26-24(18-22)21(2)19-31(3,4)35(26)5/h6-13,15,17-19,28-29H,14,16H2,1-5H3,(H,33,37)(H,34,38)/t28-,29-/m1/s1
• InChIKey: IRIOTUDQAFZJCY-FQLXRVMXSA-N
• XLogP: 6.02
• TPSA: 60.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.72
LogP ≤ 5	6.02
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-(3-methylphenyl)-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-(3-methylphenyl)-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidin-1-yl]propanamide (CID 125065636) is N-(3-methylphenyl)-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-(3-methylphenyl)-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-(3-methylphenyl)-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)Nc3cccc(C)c3)cc21.

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

The InChIKey is IRIOTUDQAFZJCY-FQLXRVMXSA-N. The full InChI is InChI=1S/C31H35N5OS/c1-20-9-8-10-23(17-20)33-27(37)14-16-36-29(28(34-30(36)38)25-11-6-7-15-32-25)22-12-13-26-24(18-22)21(2)19-31(3,4)35(26)5/h6-13,15,17-19,28-29H,14,16H2,1-5H3,(H,33,37)(H,34,38)/t28-,29-/m1/s1.

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

N-(3-methylphenyl)-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 525.72 g/mol, XLogP of 6.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methylphenyl)-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 125065636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).