(1R)-1-(6-chloro-3-pyridinyl)-2-[2-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]ethylamino]ethanol

C24H22ClN3OS — CID 87976518

About (1R)-1-(6-chloro-3-pyridinyl)-2-[2-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]ethylamino]ethanol

(1R)-1-(6-chloro-3-pyridinyl)-2-[2-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]ethylamino]ethanol (PubChem CID 87976518) has the molecular formula C24H22ClN3OS and a molecular weight of 435.98 g/mol. Its IUPAC name is (1R)-1-(6-chloro-3-pyridinyl)-2-[2-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]ethylamino]ethanol.

Molecular Properties

• Compound Name: (1R)-1-(6-chloro-3-pyridinyl)-2-[2-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]ethylamino]ethanol
• PubChem CID: 87976518
• Molecular Formula: C24H22ClN3OS
• Molecular Weight: 435.98 g/mol
• Exact Mass: 435.12
• IUPAC Name: (1R)-1-(6-chloro-3-pyridinyl)-2-[2-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]ethylamino]ethanol
• SMILES: O[C@@H](CNCCc1ccc(-c2csc(-c3ccccc3)n2)cc1)c1ccc(Cl)nc1
• InChI: InChI=1S/C24H22ClN3OS/c25-23-11-10-20(14-27-23)22(29)15-26-13-12-17-6-8-18(9-7-17)21-16-30-24(28-21)19-4-2-1-3-5-19/h1-11,14,16,22,26,29H,12-13,15H2/t22-/m0/s1
• InChIKey: MPGGHDPQBMVQIM-QFIPXVFZSA-N
• XLogP: 5.39
• TPSA: 58.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.98
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(6-chloro-3-pyridinyl)-2-[2-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]ethylamino]ethanol?

The IUPAC name of (1R)-1-(6-chloro-3-pyridinyl)-2-[2-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]ethylamino]ethanol (CID 87976518) is (1R)-1-(6-chloro-3-pyridinyl)-2-[2-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]ethylamino]ethanol.

What is the SMILES notation for (1R)-1-(6-chloro-3-pyridinyl)-2-[2-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]ethylamino]ethanol?

The canonical SMILES for (1R)-1-(6-chloro-3-pyridinyl)-2-[2-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]ethylamino]ethanol is O[C@@H](CNCCc1ccc(-c2csc(-c3ccccc3)n2)cc1)c1ccc(Cl)nc1.

What is the InChIKey of (1R)-1-(6-chloro-3-pyridinyl)-2-[2-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]ethylamino]ethanol?

The InChIKey is MPGGHDPQBMVQIM-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H22ClN3OS/c25-23-11-10-20(14-27-23)22(29)15-26-13-12-17-6-8-18(9-7-17)21-16-30-24(28-21)19-4-2-1-3-5-19/h1-11,14,16,22,26,29H,12-13,15H2/t22-/m0/s1.

What are the key properties of (1R)-1-(6-chloro-3-pyridinyl)-2-[2-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]ethylamino]ethanol?

(1R)-1-(6-chloro-3-pyridinyl)-2-[2-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]ethylamino]ethanol has a molecular weight of 435.98 g/mol, XLogP of 5.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-(6-chloro-3-pyridinyl)-2-[2-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]ethylamino]ethanol is sourced from PubChem (CID 87976518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).