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

C33H35Cl2N5S — CID 100519342

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

(4R,5R)-5-[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100519342) has the molecular formula C33H35Cl2N5S and a molecular weight of 604.65 g/mol. Its IUPAC name is (4R,5R)-5-[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4R,5R)-5-[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100519342
• Molecular Formula: C33H35Cl2N5S
• Molecular Weight: 604.65 g/mol
• Exact Mass: 603.20
• IUPAC Name: (4R,5R)-5-[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1c(Cl)cccc1-n1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N3CCC(C)CC3)c(Cl)c2)c1C
• InChI: InChI=1S/C33H35Cl2N5S/c1-20-13-16-38(17-14-20)30-12-11-24(19-27(30)35)40-32(31(37-33(40)41)28-9-5-6-15-36-28)25-18-21(2)39(23(25)4)29-10-7-8-26(34)22(29)3/h5-12,15,18-20,31-32H,13-14,16-17H2,1-4H3,(H,37,41)/t31-,32+/m0/s1
• InChIKey: GSLDPSGGNOCLIX-AJQTZOPKSA-N
• XLogP: 8.52
• TPSA: 36.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.65
LogP ≤ 5	8.52
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': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4R,5R)-5-[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione (CID 100519342) is (4R,5R)-5-[1-(3-chloro-2-methylphenyl)-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 (4R,5R)-5-[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for (4R,5R)-5-[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione is Cc1c(Cl)cccc1-n1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N3CCC(C)CC3)c(Cl)c2)c1C.

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

The InChIKey is GSLDPSGGNOCLIX-AJQTZOPKSA-N. The full InChI is InChI=1S/C33H35Cl2N5S/c1-20-13-16-38(17-14-20)30-12-11-24(19-27(30)35)40-32(31(37-33(40)41)28-9-5-6-15-36-28)25-18-21(2)39(23(25)4)29-10-7-8-26(34)22(29)3/h5-12,15,18-20,31-32H,13-14,16-17H2,1-4H3,(H,37,41)/t31-,32+/m0/s1.

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

(4R,5R)-5-[1-(3-chloro-2-methylphenyl)-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 604.65 g/mol, XLogP of 8.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-5-[1-(3-chloro-2-methylphenyl)-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 100519342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).