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

C22H21N3O2S2 — CID 18532887

IUPAC1-pyridin-3-yl-2-[2-[4-(2-thiophen-2-yl-1,3-thiazol-4-yl)phenoxy]ethylamino]ethanol
SMILESOC(CNCCOc1ccc(-c2csc(-c3cccs3)n2)cc1)c1cccnc1
InChIInChI=1S/C22H21N3O2S2/c26-20(17-3-1-9-23-13-17)14-24-10-11-27-18-7-5-16(6-8-18)19-15-29-22(25-19)21-4-2-12-28-21/h1-9,12-13,15,20,24,26H,10-11,14H2
InChIKeyZAOLFSZIBGNABC-UHFFFAOYSA-N
MW423.56 g/mol
LogP4.64
Rot. Bonds9

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

1-pyridin-3-yl-2-[2-[4-(2-thiophen-2-yl-1,3-thiazol-4-yl)phenoxy]ethylamino]ethanol (PubChem CID 18532887) has the molecular formula C22H21N3O2S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is 1-pyridin-3-yl-2-[2-[4-(2-thiophen-2-yl-1,3-thiazol-4-yl)phenoxy]ethylamino]ethanol.

Molecular Properties

Compound Name1-pyridin-3-yl-2-[2-[4-(2-thiophen-2-yl-1,3-thiazol-4-yl)phenoxy]ethylamino]ethanol
PubChem CID18532887
Molecular FormulaC22H21N3O2S2
Molecular Weight423.56 g/mol
Exact Mass423.11
IUPAC Name1-pyridin-3-yl-2-[2-[4-(2-thiophen-2-yl-1,3-thiazol-4-yl)phenoxy]ethylamino]ethanol
SMILESOC(CNCCOc1ccc(-c2csc(-c3cccs3)n2)cc1)c1cccnc1
InChIInChI=1S/C22H21N3O2S2/c26-20(17-3-1-9-23-13-17)14-24-10-11-27-18-7-5-16(6-8-18)19-15-29-22(25-19)21-4-2-12-28-21/h1-9,12-13,15,20,24,26H,10-11,14H2
InChIKeyZAOLFSZIBGNABC-UHFFFAOYSA-N
XLogP4.64
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.64
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 1-pyridin-3-yl-2-[2-[4-(2-thiophen-2-yl-1,3-thiazol-4-yl)phenoxy]ethylamino]ethanol?
The IUPAC name of 1-pyridin-3-yl-2-[2-[4-(2-thiophen-2-yl-1,3-thiazol-4-yl)phenoxy]ethylamino]ethanol (CID 18532887) is 1-pyridin-3-yl-2-[2-[4-(2-thiophen-2-yl-1,3-thiazol-4-yl)phenoxy]ethylamino]ethanol.
What is the SMILES notation for 1-pyridin-3-yl-2-[2-[4-(2-thiophen-2-yl-1,3-thiazol-4-yl)phenoxy]ethylamino]ethanol?
The canonical SMILES for 1-pyridin-3-yl-2-[2-[4-(2-thiophen-2-yl-1,3-thiazol-4-yl)phenoxy]ethylamino]ethanol is OC(CNCCOc1ccc(-c2csc(-c3cccs3)n2)cc1)c1cccnc1.
What is the InChIKey of 1-pyridin-3-yl-2-[2-[4-(2-thiophen-2-yl-1,3-thiazol-4-yl)phenoxy]ethylamino]ethanol?
The InChIKey is ZAOLFSZIBGNABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S2/c26-20(17-3-1-9-23-13-17)14-24-10-11-27-18-7-5-16(6-8-18)19-15-29-22(25-19)21-4-2-12-28-21/h1-9,12-13,15,20,24,26H,10-11,14H2.
What are the key properties of 1-pyridin-3-yl-2-[2-[4-(2-thiophen-2-yl-1,3-thiazol-4-yl)phenoxy]ethylamino]ethanol?
1-pyridin-3-yl-2-[2-[4-(2-thiophen-2-yl-1,3-thiazol-4-yl)phenoxy]ethylamino]ethanol has a molecular weight of 423.56 g/mol, XLogP of 4.64, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-3-yl-2-[2-[4-(2-thiophen-2-yl-1,3-thiazol-4-yl)phenoxy]ethylamino]ethanol is sourced from PubChem (CID 18532887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).