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

C29H34ClN5S — CID 100517735

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

(4S,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(1-cyclopentylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100517735) has the molecular formula C29H34ClN5S and a molecular weight of 520.15 g/mol. Its IUPAC name is (4S,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(1-cyclopentylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4S,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(1-cyclopentylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100517735
• Molecular Formula: C29H34ClN5S
• Molecular Weight: 520.15 g/mol
• Exact Mass: 519.22
• IUPAC Name: (4S,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(1-cyclopentylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: CC1CCN(c2ccc(N3C(=S)N[C@H](c4ccccn4)[C@H]3c3cccn3C3CCCC3)cc2Cl)CC1
• InChI: InChI=1S/C29H34ClN5S/c1-20-13-17-33(18-14-20)25-12-11-22(19-23(25)30)35-28(26-10-6-16-34(26)21-7-2-3-8-21)27(32-29(35)36)24-9-4-5-15-31-24/h4-6,9-12,15-16,19-21,27-28H,2-3,7-8,13-14,17-18H2,1H3,(H,32,36)/t27-,28-/m1/s1
• InChIKey: MSEUCZDBZXCHIU-VSGBNLITSA-N
• XLogP: 7.07
• TPSA: 36.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.15
LogP ≤ 5	7.07
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 (4S,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(1-cyclopentylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4S,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(1-cyclopentylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione (CID 100517735) is (4S,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(1-cyclopentylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione.

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

The canonical SMILES for (4S,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(1-cyclopentylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione is CC1CCN(c2ccc(N3C(=S)N[C@H](c4ccccn4)[C@H]3c3cccn3C3CCCC3)cc2Cl)CC1.

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

The InChIKey is MSEUCZDBZXCHIU-VSGBNLITSA-N. The full InChI is InChI=1S/C29H34ClN5S/c1-20-13-17-33(18-14-20)25-12-11-22(19-23(25)30)35-28(26-10-6-16-34(26)21-7-2-3-8-21)27(32-29(35)36)24-9-4-5-15-31-24/h4-6,9-12,15-16,19-21,27-28H,2-3,7-8,13-14,17-18H2,1H3,(H,32,36)/t27-,28-/m1/s1.

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

(4S,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(1-cyclopentylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 520.15 g/mol, XLogP of 7.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(1-cyclopentylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100517735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).