N-[4-[(4R,5S)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide

C31H34ClN5OS — CID 100554050

About N-[4-[(4R,5S)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide

N-[4-[(4R,5S)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide (PubChem CID 100554050) has the molecular formula C31H34ClN5OS and a molecular weight of 560.17 g/mol. Its IUPAC name is N-[4-[(4R,5S)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide.

Molecular Properties

• Compound Name: N-[4-[(4R,5S)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide
• PubChem CID: 100554050
• Molecular Formula: C31H34ClN5OS
• Molecular Weight: 560.17 g/mol
• Exact Mass: 559.22
• IUPAC Name: N-[4-[(4R,5S)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide
• SMILES: CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc3c(cc2Cl)N(C)C(C)(C)C=C3C)cc1C
• InChI: InChI=1S/C31H34ClN5OS/c1-7-27(38)34-24-12-11-20(14-18(24)2)37-29(28(35-30(37)39)25-10-8-9-13-33-25)22-15-21-19(3)17-31(4,5)36(6)26(21)16-23(22)32/h8-17,28-29H,7H2,1-6H3,(H,34,38)(H,35,39)/t28-,29-/m0/s1
• InChIKey: ATRBFSGPWQIXJB-VMPREFPWSA-N
• XLogP: 7.20
• TPSA: 60.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.17
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4R,5S)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide?

The IUPAC name of N-[4-[(4R,5S)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide (CID 100554050) is N-[4-[(4R,5S)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide.

What is the SMILES notation for N-[4-[(4R,5S)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide?

The canonical SMILES for N-[4-[(4R,5S)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide is CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc3c(cc2Cl)N(C)C(C)(C)C=C3C)cc1C.

What is the InChIKey of N-[4-[(4R,5S)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide?

The InChIKey is ATRBFSGPWQIXJB-VMPREFPWSA-N. The full InChI is InChI=1S/C31H34ClN5OS/c1-7-27(38)34-24-12-11-20(14-18(24)2)37-29(28(35-30(37)39)25-10-8-9-13-33-25)22-15-21-19(3)17-31(4,5)36(6)26(21)16-23(22)32/h8-17,28-29H,7H2,1-6H3,(H,34,38)(H,35,39)/t28-,29-/m0/s1.

What are the key properties of N-[4-[(4R,5S)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide?

N-[4-[(4R,5S)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide has a molecular weight of 560.17 g/mol, XLogP of 7.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4R,5S)-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide is sourced from PubChem (CID 100554050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).