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

C29H34ClN5OS — CID 100517652

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

(4R,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100517652) has the molecular formula C29H34ClN5OS and a molecular weight of 536.15 g/mol. Its IUPAC name is (4R,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4R,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100517652
• Molecular Formula: C29H34ClN5OS
• Molecular Weight: 536.15 g/mol
• Exact Mass: 535.22
• IUPAC Name: (4R,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: CC1CCN(c2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@H]3c3cccn3C[C@@H]3CCCO3)cc2Cl)CC1
• InChI: InChI=1S/C29H34ClN5OS/c1-20-11-15-33(16-12-20)25-10-9-21(18-23(25)30)35-28(27(32-29(35)37)24-7-2-3-13-31-24)26-8-4-14-34(26)19-22-6-5-17-36-22/h2-4,7-10,13-14,18,20,22,27-28H,5-6,11-12,15-17,19H2,1H3,(H,32,37)/t22-,27-,28+/m0/s1
• InChIKey: RCIWMVBYCHVGAS-QLCOJLISSA-N
• XLogP: 6.13
• TPSA: 45.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.15
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4R,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione (CID 100517652) is (4R,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-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-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for (4R,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is CC1CCN(c2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@H]3c3cccn3C[C@@H]3CCCO3)cc2Cl)CC1.

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

The InChIKey is RCIWMVBYCHVGAS-QLCOJLISSA-N. The full InChI is InChI=1S/C29H34ClN5OS/c1-20-11-15-33(16-12-20)25-10-9-21(18-23(25)30)35-28(27(32-29(35)37)24-7-2-3-13-31-24)26-8-4-14-34(26)19-22-6-5-17-36-22/h2-4,7-10,13-14,18,20,22,27-28H,5-6,11-12,15-17,19H2,1H3,(H,32,37)/t22-,27-,28+/m0/s1.

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

(4R,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 536.15 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-[1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100517652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).