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

C32H37N5OS — CID 100672478

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

N-(2-ethylphenyl)-3-[(4R,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidin-1-yl]propanamide (PubChem CID 100672478) has the molecular formula C32H37N5OS and a molecular weight of 539.75 g/mol. Its IUPAC name is N-(2-ethylphenyl)-3-[(4R,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidin-1-yl]propanamide.

Molecular Properties

• Compound Name: N-(2-ethylphenyl)-3-[(4R,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidin-1-yl]propanamide
• PubChem CID: 100672478
• Molecular Formula: C32H37N5OS
• Molecular Weight: 539.75 g/mol
• Exact Mass: 539.27
• IUPAC Name: N-(2-ethylphenyl)-3-[(4R,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidin-1-yl]propanamide
• SMILES: CCc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc2c(c1)C(C)=CC(C)(C)N2C
• InChI: InChI=1S/C32H37N5OS/c1-6-22-11-7-8-12-25(22)34-28(38)16-18-37-30(29(35-31(37)39)26-13-9-10-17-33-26)23-14-15-27-24(19-23)21(2)20-32(3,4)36(27)5/h7-15,17,19-20,29-30H,6,16,18H2,1-5H3,(H,34,38)(H,35,39)/t29-,30-/m0/s1
• InChIKey: SIWOSEMTWJWQOT-KYJUHHDHSA-N
• XLogP: 6.28
• TPSA: 60.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.75
LogP ≤ 5	6.28
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-ethylphenyl)-3-[(4R,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidin-1-yl]propanamide?

The IUPAC name of N-(2-ethylphenyl)-3-[(4R,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidin-1-yl]propanamide (CID 100672478) is N-(2-ethylphenyl)-3-[(4R,5S)-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-ethylphenyl)-3-[(4R,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidin-1-yl]propanamide?

The canonical SMILES for N-(2-ethylphenyl)-3-[(4R,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidin-1-yl]propanamide is CCc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc2c(c1)C(C)=CC(C)(C)N2C.

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

The InChIKey is SIWOSEMTWJWQOT-KYJUHHDHSA-N. The full InChI is InChI=1S/C32H37N5OS/c1-6-22-11-7-8-12-25(22)34-28(38)16-18-37-30(29(35-31(37)39)26-13-9-10-17-33-26)23-14-15-27-24(19-23)21(2)20-32(3,4)36(27)5/h7-15,17,19-20,29-30H,6,16,18H2,1-5H3,(H,34,38)(H,35,39)/t29-,30-/m0/s1.

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

N-(2-ethylphenyl)-3-[(4R,5S)-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 6.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-ethylphenyl)-3-[(4R,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,2,4-tetramethylquinolin-6-yl)imidazolidin-1-yl]propanamide is sourced from PubChem (CID 100672478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).