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

C30H32FN5OS — CID 125065672

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

N-(4-fluorophenyl)-3-[(4R,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidin-1-yl]propanamide (PubChem CID 125065672) has the molecular formula C30H32FN5OS and a molecular weight of 529.69 g/mol. Its IUPAC name is N-(4-fluorophenyl)-3-[(4R,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidin-1-yl]propanamide.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-3-[(4R,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidin-1-yl]propanamide
• PubChem CID: 125065672
• Molecular Formula: C30H32FN5OS
• Molecular Weight: 529.69 g/mol
• Exact Mass: 529.23
• IUPAC Name: N-(4-fluorophenyl)-3-[(4R,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)Nc3ccc(F)cc3)cc21
• InChI: InChI=1S/C30H32FN5OS/c1-19-18-30(2,3)35(4)25-13-8-20(17-23(19)25)28-27(24-7-5-6-15-32-24)34-29(38)36(28)16-14-26(37)33-22-11-9-21(31)10-12-22/h5-13,15,17-18,27-28H,14,16H2,1-4H3,(H,33,37)(H,34,38)/t27-,28+/m0/s1
• InChIKey: OLHJXDCLPNKMHJ-WUFINQPMSA-N
• XLogP: 5.85
• 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	529.69
LogP ≤ 5	5.85
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-(4-fluorophenyl)-3-[(4R,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidin-1-yl]propanamide?

The IUPAC name of N-(4-fluorophenyl)-3-[(4R,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidin-1-yl]propanamide (CID 125065672) is N-(4-fluorophenyl)-3-[(4R,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-(4-fluorophenyl)-3-[(4R,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidin-1-yl]propanamide?

The canonical SMILES for N-(4-fluorophenyl)-3-[(4R,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)Nc3ccc(F)cc3)cc21.

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

The InChIKey is OLHJXDCLPNKMHJ-WUFINQPMSA-N. The full InChI is InChI=1S/C30H32FN5OS/c1-19-18-30(2,3)35(4)25-13-8-20(17-23(19)25)28-27(24-7-5-6-15-32-24)34-29(38)36(28)16-14-26(37)33-22-11-9-21(31)10-12-22/h5-13,15,17-18,27-28H,14,16H2,1-4H3,(H,33,37)(H,34,38)/t27-,28+/m0/s1.

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

N-(4-fluorophenyl)-3-[(4R,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidin-1-yl]propanamide has a molecular weight of 529.69 g/mol, XLogP of 5.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-3-[(4R,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidin-1-yl]propanamide is sourced from PubChem (CID 125065672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).