(3R,5S,6R)-3-ethyl-5-(4-piperidin-1-ylphenyl)-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole

C23H28N4S — CID 125056592

About (3R,5S,6R)-3-ethyl-5-(4-piperidin-1-ylphenyl)-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole

(3R,5S,6R)-3-ethyl-5-(4-piperidin-1-ylphenyl)-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole (PubChem CID 125056592) has the molecular formula C23H28N4S and a molecular weight of 392.57 g/mol. Its IUPAC name is (3R,5S,6R)-3-ethyl-5-(4-piperidin-1-ylphenyl)-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole.

Molecular Properties

• Compound Name: (3R,5S,6R)-3-ethyl-5-(4-piperidin-1-ylphenyl)-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole
• PubChem CID: 125056592
• Molecular Formula: C23H28N4S
• Molecular Weight: 392.57 g/mol
• Exact Mass: 392.20
• IUPAC Name: (3R,5S,6R)-3-ethyl-5-(4-piperidin-1-ylphenyl)-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole
• SMILES: CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@H](c3ccc(N4CCCCC4)cc3)N21
• InChI: InChI=1S/C23H28N4S/c1-2-18-16-28-23-25-21(20-8-4-5-13-24-20)22(27(18)23)17-9-11-19(12-10-17)26-14-6-3-7-15-26/h4-5,8-13,18,21-22H,2-3,6-7,14-16H2,1H3/t18-,21+,22+/m1/s1
• InChIKey: XFMSHWWJZBWOAE-COPCDDAFSA-N
• XLogP: 5.05
• TPSA: 31.73 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.57
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,5S,6R)-3-ethyl-5-(4-piperidin-1-ylphenyl)-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole?

The IUPAC name of (3R,5S,6R)-3-ethyl-5-(4-piperidin-1-ylphenyl)-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole (CID 125056592) is (3R,5S,6R)-3-ethyl-5-(4-piperidin-1-ylphenyl)-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole.

What is the SMILES notation for (3R,5S,6R)-3-ethyl-5-(4-piperidin-1-ylphenyl)-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole?

The canonical SMILES for (3R,5S,6R)-3-ethyl-5-(4-piperidin-1-ylphenyl)-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole is CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@H](c3ccc(N4CCCCC4)cc3)N21.

What is the InChIKey of (3R,5S,6R)-3-ethyl-5-(4-piperidin-1-ylphenyl)-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole?

The InChIKey is XFMSHWWJZBWOAE-COPCDDAFSA-N. The full InChI is InChI=1S/C23H28N4S/c1-2-18-16-28-23-25-21(20-8-4-5-13-24-20)22(27(18)23)17-9-11-19(12-10-17)26-14-6-3-7-15-26/h4-5,8-13,18,21-22H,2-3,6-7,14-16H2,1H3/t18-,21+,22+/m1/s1.

What are the key properties of (3R,5S,6R)-3-ethyl-5-(4-piperidin-1-ylphenyl)-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole?

(3R,5S,6R)-3-ethyl-5-(4-piperidin-1-ylphenyl)-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole has a molecular weight of 392.57 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S,6R)-3-ethyl-5-(4-piperidin-1-ylphenyl)-6-pyridin-2-yl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole is sourced from PubChem (CID 125056592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).