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

C24H25ClN4OS — CID 100516247

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

(4S,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(furan-2-yl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100516247) has the molecular formula C24H25ClN4OS and a molecular weight of 453.01 g/mol. Its IUPAC name is (4S,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(furan-2-yl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4S,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(furan-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100516247
• Molecular Formula: C24H25ClN4OS
• Molecular Weight: 453.01 g/mol
• Exact Mass: 452.14
• IUPAC Name: (4S,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(furan-2-yl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: CC1CCN(c2ccc(N3C(=S)N[C@H](c4ccccn4)[C@H]3c3ccco3)cc2Cl)CC1
• InChI: InChI=1S/C24H25ClN4OS/c1-16-9-12-28(13-10-16)20-8-7-17(15-18(20)25)29-23(21-6-4-14-30-21)22(27-24(29)31)19-5-2-3-11-26-19/h2-8,11,14-16,22-23H,9-10,12-13H2,1H3,(H,27,31)/t22-,23-/m1/s1
• InChIKey: MNSPFVABDHGEHU-DHIUTWEWSA-N
• XLogP: 5.74
• TPSA: 44.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.01
LogP ≤ 5	5.74
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-(furan-2-yl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4S,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(furan-2-yl)-4-pyridin-2-ylimidazolidine-2-thione (CID 100516247) is (4S,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(furan-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-(furan-2-yl)-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for (4S,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(furan-2-yl)-4-pyridin-2-ylimidazolidine-2-thione is CC1CCN(c2ccc(N3C(=S)N[C@H](c4ccccn4)[C@H]3c3ccco3)cc2Cl)CC1.

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

The InChIKey is MNSPFVABDHGEHU-DHIUTWEWSA-N. The full InChI is InChI=1S/C24H25ClN4OS/c1-16-9-12-28(13-10-16)20-8-7-17(15-18(20)25)29-23(21-6-4-14-30-21)22(27-24(29)31)19-5-2-3-11-26-19/h2-8,11,14-16,22-23H,9-10,12-13H2,1H3,(H,27,31)/t22-,23-/m1/s1.

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

(4S,5S)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-5-(furan-2-yl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 453.01 g/mol, XLogP of 5.74, 4 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-(furan-2-yl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100516247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).