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

C31H38ClN5S — CID 100517973

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

(4R,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100517973) has the molecular formula C31H38ClN5S and a molecular weight of 548.20 g/mol. Its IUPAC name is (4R,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4R,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100517973
• Molecular Formula: C31H38ClN5S
• Molecular Weight: 548.20 g/mol
• Exact Mass: 547.25
• IUPAC Name: (4R,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(1-cyclopentyl-2,5-dimethylpyrrol-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)n1C1CCCC1
• InChI: InChI=1S/C31H38ClN5S/c1-20-13-16-35(17-14-20)28-12-11-24(19-26(28)32)37-30(29(34-31(37)38)27-10-6-7-15-33-27)25-18-21(2)36(22(25)3)23-8-4-5-9-23/h6-7,10-12,15,18-20,23,29-30H,4-5,8-9,13-14,16-17H2,1-3H3,(H,34,38)/t29-,30+/m0/s1
• InChIKey: QYROUCRGMCLNMX-XZWHSSHBSA-N
• XLogP: 7.68
• TPSA: 36.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.20
LogP ≤ 5	7.68
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,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4R,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione (CID 100517973) is (4R,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for (4R,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(1-cyclopentyl-2,5-dimethylpyrrol-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)n1C1CCCC1.

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

The InChIKey is QYROUCRGMCLNMX-XZWHSSHBSA-N. The full InChI is InChI=1S/C31H38ClN5S/c1-20-13-16-35(17-14-20)28-12-11-24(19-26(28)32)37-30(29(34-31(37)38)27-10-6-7-15-33-27)25-18-21(2)36(22(25)3)23-8-4-5-9-23/h6-7,10-12,15,18-20,23,29-30H,4-5,8-9,13-14,16-17H2,1-3H3,(H,34,38)/t29-,30+/m0/s1.

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

(4R,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 548.20 g/mol, XLogP of 7.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100517973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).