(4S,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione

C33H43ClN6OS — CID 100517782

About (4S,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione

(4S,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100517782) has the molecular formula C33H43ClN6OS and a molecular weight of 607.27 g/mol. Its IUPAC name is (4S,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4S,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100517782
• Molecular Formula: C33H43ClN6OS
• Molecular Weight: 607.27 g/mol
• Exact Mass: 606.29
• IUPAC Name: (4S,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-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)n1CCCN1CCOCC1
• InChI: InChI=1S/C33H43ClN6OS/c1-23-10-15-38(16-11-23)30-9-8-26(22-28(30)34)40-32(31(36-33(40)42)29-7-4-5-12-35-29)27-21-24(2)39(25(27)3)14-6-13-37-17-19-41-20-18-37/h4-5,7-9,12,21-23,31-32H,6,10-11,13-20H2,1-3H3,(H,36,42)/t31-,32-/m1/s1
• InChIKey: RYIRKDOXPRUKNJ-ROJLCIKYSA-N
• XLogP: 6.29
• TPSA: 48.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.27
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4S,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 100517782) is (4S,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for (4S,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-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)n1CCCN1CCOCC1.

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

The InChIKey is RYIRKDOXPRUKNJ-ROJLCIKYSA-N. The full InChI is InChI=1S/C33H43ClN6OS/c1-23-10-15-38(16-11-23)30-9-8-26(22-28(30)34)40-32(31(36-33(40)42)29-7-4-5-12-35-29)27-21-24(2)39(25(27)3)14-6-13-37-17-19-41-20-18-37/h4-5,7-9,12,21-23,31-32H,6,10-11,13-20H2,1-3H3,(H,36,42)/t31-,32-/m1/s1.

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

(4S,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 607.27 g/mol, XLogP of 6.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100517782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).