(4R,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-ylimidazolidine-2-thione

C33H37Cl2N5S — CID 125081575

About (4R,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-ylimidazolidine-2-thione

(4R,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 125081575) has the molecular formula C33H37Cl2N5S and a molecular weight of 606.67 g/mol. Its IUPAC name is (4R,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4R,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 125081575
• Molecular Formula: C33H37Cl2N5S
• Molecular Weight: 606.67 g/mol
• Exact Mass: 605.21
• IUPAC Name: (4R,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: CC1=CC(C)(C)N(C)c2cc(Cl)c([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(N4CCC(C)CC4)c(Cl)c3)cc21
• InChI: InChI=1S/C33H37Cl2N5S/c1-20-11-14-39(15-12-20)28-10-9-22(16-26(28)35)40-31(30(37-32(40)41)27-8-6-7-13-36-27)24-17-23-21(2)19-33(3,4)38(5)29(23)18-25(24)34/h6-10,13,16-20,30-31H,11-12,14-15H2,1-5H3,(H,37,41)/t30-,31-/m0/s1
• InChIKey: YFMZJLXKJZGVNP-CONSDPRKSA-N
• XLogP: 8.43
• TPSA: 34.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.67
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4R,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-ylimidazolidine-2-thione (CID 125081575) is (4R,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for (4R,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for (4R,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-ylimidazolidine-2-thione is CC1=CC(C)(C)N(C)c2cc(Cl)c([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc(N4CCC(C)CC4)c(Cl)c3)cc21.

What is the InChIKey of (4R,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is YFMZJLXKJZGVNP-CONSDPRKSA-N. The full InChI is InChI=1S/C33H37Cl2N5S/c1-20-11-14-39(15-12-20)28-10-9-22(16-26(28)35)40-31(30(37-32(40)41)27-8-6-7-13-36-27)24-17-23-21(2)19-33(3,4)38(5)29(23)18-25(24)34/h6-10,13,16-20,30-31H,11-12,14-15H2,1-5H3,(H,37,41)/t30-,31-/m0/s1.

What are the key properties of (4R,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-ylimidazolidine-2-thione?

(4R,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 606.67 g/mol, XLogP of 8.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 125081575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).