(1R)-1-pyridin-3-yl-2-[2-[4-(2-pyridin-4-yl-1,3-thiazol-4-yl)phenoxy]ethylamino]ethanol

C23H22N4O2S — CID 10112744

IUPAC(1R)-1-pyridin-3-yl-2-[2-[4-(2-pyridin-4-yl-1,3-thiazol-4-yl)phenoxy]ethylamino]ethanol
SMILESO[C@@H](CNCCOc1ccc(-c2csc(-c3ccncc3)n2)cc1)c1cccnc1
InChIInChI=1S/C23H22N4O2S/c28-22(19-2-1-9-25-14-19)15-26-12-13-29-20-5-3-17(4-6-20)21-16-30-23(27-21)18-7-10-24-11-8-18/h1-11,14,16,22,26,28H,12-13,15H2/t22-/m0/s1
InChIKeyHCYMCYGSEHNSSU-QFIPXVFZSA-N
MW418.52 g/mol
LogP3.97
Rot. Bonds9

About (1R)-1-pyridin-3-yl-2-[2-[4-(2-pyridin-4-yl-1,3-thiazol-4-yl)phenoxy]ethylamino]ethanol

(1R)-1-pyridin-3-yl-2-[2-[4-(2-pyridin-4-yl-1,3-thiazol-4-yl)phenoxy]ethylamino]ethanol (PubChem CID 10112744) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is (1R)-1-pyridin-3-yl-2-[2-[4-(2-pyridin-4-yl-1,3-thiazol-4-yl)phenoxy]ethylamino]ethanol.

Molecular Properties

Compound Name(1R)-1-pyridin-3-yl-2-[2-[4-(2-pyridin-4-yl-1,3-thiazol-4-yl)phenoxy]ethylamino]ethanol
PubChem CID10112744
Molecular FormulaC23H22N4O2S
Molecular Weight418.52 g/mol
Exact Mass418.15
IUPAC Name(1R)-1-pyridin-3-yl-2-[2-[4-(2-pyridin-4-yl-1,3-thiazol-4-yl)phenoxy]ethylamino]ethanol
SMILESO[C@@H](CNCCOc1ccc(-c2csc(-c3ccncc3)n2)cc1)c1cccnc1
InChIInChI=1S/C23H22N4O2S/c28-22(19-2-1-9-25-14-19)15-26-12-13-29-20-5-3-17(4-6-20)21-16-30-23(27-21)18-7-10-24-11-8-18/h1-11,14,16,22,26,28H,12-13,15H2/t22-/m0/s1
InChIKeyHCYMCYGSEHNSSU-QFIPXVFZSA-N
XLogP3.97
TPSA80.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-pyridin-3-yl-2-[2-[4-(2-pyridin-4-yl-1,3-thiazol-4-yl)phenoxy]ethylamino]ethanol?
The IUPAC name of (1R)-1-pyridin-3-yl-2-[2-[4-(2-pyridin-4-yl-1,3-thiazol-4-yl)phenoxy]ethylamino]ethanol (CID 10112744) is (1R)-1-pyridin-3-yl-2-[2-[4-(2-pyridin-4-yl-1,3-thiazol-4-yl)phenoxy]ethylamino]ethanol.
What is the SMILES notation for (1R)-1-pyridin-3-yl-2-[2-[4-(2-pyridin-4-yl-1,3-thiazol-4-yl)phenoxy]ethylamino]ethanol?
The canonical SMILES for (1R)-1-pyridin-3-yl-2-[2-[4-(2-pyridin-4-yl-1,3-thiazol-4-yl)phenoxy]ethylamino]ethanol is O[C@@H](CNCCOc1ccc(-c2csc(-c3ccncc3)n2)cc1)c1cccnc1.
What is the InChIKey of (1R)-1-pyridin-3-yl-2-[2-[4-(2-pyridin-4-yl-1,3-thiazol-4-yl)phenoxy]ethylamino]ethanol?
The InChIKey is HCYMCYGSEHNSSU-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H22N4O2S/c28-22(19-2-1-9-25-14-19)15-26-12-13-29-20-5-3-17(4-6-20)21-16-30-23(27-21)18-7-10-24-11-8-18/h1-11,14,16,22,26,28H,12-13,15H2/t22-/m0/s1.
What are the key properties of (1R)-1-pyridin-3-yl-2-[2-[4-(2-pyridin-4-yl-1,3-thiazol-4-yl)phenoxy]ethylamino]ethanol?
(1R)-1-pyridin-3-yl-2-[2-[4-(2-pyridin-4-yl-1,3-thiazol-4-yl)phenoxy]ethylamino]ethanol has a molecular weight of 418.52 g/mol, XLogP of 3.97, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-pyridin-3-yl-2-[2-[4-(2-pyridin-4-yl-1,3-thiazol-4-yl)phenoxy]ethylamino]ethanol is sourced from PubChem (CID 10112744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).