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

C27H32ClN5S — CID 100519762

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

(4R,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100519762) has the molecular formula C27H32ClN5S and a molecular weight of 494.11 g/mol. Its IUPAC name is (4R,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4R,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100519762
• Molecular Formula: C27H32ClN5S
• Molecular Weight: 494.11 g/mol
• Exact Mass: 493.21
• IUPAC Name: (4R,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: CC1CCN(c2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@@H]3c3cccn3C(C)C)cc2Cl)CC1
• InChI: InChI=1S/C27H32ClN5S/c1-18(2)32-14-6-8-24(32)26-25(22-7-4-5-13-29-22)30-27(34)33(26)20-9-10-23(21(28)17-20)31-15-11-19(3)12-16-31/h4-10,13-14,17-19,25-26H,11-12,15-16H2,1-3H3,(H,30,34)/t25-,26-/m0/s1
• InChIKey: FNAWQSSJDMNYOO-UIOOFZCWSA-N
• XLogP: 6.53
• TPSA: 36.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.11
LogP ≤ 5	6.53
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-propan-2-ylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4R,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione (CID 100519762) is (4R,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(1-propan-2-ylpyrrol-2-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-propan-2-ylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione?

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

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

The InChIKey is FNAWQSSJDMNYOO-UIOOFZCWSA-N. The full InChI is InChI=1S/C27H32ClN5S/c1-18(2)32-14-6-8-24(32)26-25(22-7-4-5-13-29-22)30-27(34)33(26)20-9-10-23(21(28)17-20)31-15-11-19(3)12-16-31/h4-10,13-14,17-19,25-26H,11-12,15-16H2,1-3H3,(H,30,34)/t25-,26-/m0/s1.

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

(4R,5R)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 494.11 g/mol, XLogP of 6.53, 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-propan-2-ylpyrrol-2-yl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100519762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).