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

C30H30ClN5S — CID 100521638

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

(4R,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(1-phenylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100521638) has the molecular formula C30H30ClN5S and a molecular weight of 528.13 g/mol. Its IUPAC name is (4R,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(1-phenylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4R,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(1-phenylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100521638
• Molecular Formula: C30H30ClN5S
• Molecular Weight: 528.13 g/mol
• Exact Mass: 527.19
• IUPAC Name: (4R,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(1-phenylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: CC1CCN(c2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@@H]3c3ccn(-c4ccccc4)c3)cc2Cl)CC1
• InChI: InChI=1S/C30H30ClN5S/c1-21-12-16-34(17-13-21)27-11-10-24(19-25(27)31)36-29(28(33-30(36)37)26-9-5-6-15-32-26)22-14-18-35(20-22)23-7-3-2-4-8-23/h2-11,14-15,18-21,28-29H,12-13,16-17H2,1H3,(H,33,37)/t28-,29-/m0/s1
• InChIKey: NVXPQDGMZDFOKF-VMPREFPWSA-N
• XLogP: 6.94
• TPSA: 36.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.13
LogP ≤ 5	6.94
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,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(1-phenylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4R,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(1-phenylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione (CID 100521638) is (4R,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(1-phenylpyrrol-3-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-phenylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for (4R,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(1-phenylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione is CC1CCN(c2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@@H]3c3ccn(-c4ccccc4)c3)cc2Cl)CC1.

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

The InChIKey is NVXPQDGMZDFOKF-VMPREFPWSA-N. The full InChI is InChI=1S/C30H30ClN5S/c1-21-12-16-34(17-13-21)27-11-10-24(19-25(27)31)36-29(28(33-30(36)37)26-9-5-6-15-32-26)22-14-18-35(20-22)23-7-3-2-4-8-23/h2-11,14-15,18-21,28-29H,12-13,16-17H2,1H3,(H,33,37)/t28-,29-/m0/s1.

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

(4R,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(1-phenylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 528.13 g/mol, XLogP of 6.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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-phenylpyrrol-3-yl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100521638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).