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

C33H36ClN5S — CID 100518101

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

(4S,5R)-5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100518101) has the molecular formula C33H36ClN5S and a molecular weight of 570.21 g/mol. Its IUPAC name is (4S,5R)-5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4S,5R)-5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100518101
• Molecular Formula: C33H36ClN5S
• Molecular Weight: 570.21 g/mol
• Exact Mass: 569.24
• IUPAC Name: (4S,5R)-5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N3CCC(C)CC3)c(Cl)c2)c(C)n1Cc1ccccc1
• InChI: InChI=1S/C33H36ClN5S/c1-22-14-17-37(18-15-22)30-13-12-26(20-28(30)34)39-32(31(36-33(39)40)29-11-7-8-16-35-29)27-19-23(2)38(24(27)3)21-25-9-5-4-6-10-25/h4-13,16,19-20,22,31-32H,14-15,17-18,21H2,1-3H3,(H,36,40)/t31-,32-/m1/s1
• InChIKey: YJKFASSRNXRWND-ROJLCIKYSA-N
• XLogP: 7.62
• TPSA: 36.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.21
LogP ≤ 5	7.62
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 (4S,5R)-5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4S,5R)-5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione (CID 100518101) is (4S,5R)-5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for (4S,5R)-5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N3CCC(C)CC3)c(Cl)c2)c(C)n1Cc1ccccc1.

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

The InChIKey is YJKFASSRNXRWND-ROJLCIKYSA-N. The full InChI is InChI=1S/C33H36ClN5S/c1-22-14-17-37(18-15-22)30-13-12-26(20-28(30)34)39-32(31(36-33(39)40)29-11-7-8-16-35-29)27-19-23(2)38(24(27)3)21-25-9-5-4-6-10-25/h4-13,16,19-20,22,31-32H,14-15,17-18,21H2,1-3H3,(H,36,40)/t31-,32-/m1/s1.

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

(4S,5R)-5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 570.21 g/mol, XLogP of 7.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-5-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100518101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).