2-[2-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]phenoxy]ethylamino]-1-pyridin-3-ylethanol

C26H23N3O3S — CID 18532953

IUPAC2-[2-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]phenoxy]ethylamino]-1-pyridin-3-ylethanol
SMILESOC(CNCCOc1ccc(-c2nc(-c3cc4ccccc4o3)cs2)cc1)c1cccnc1
InChIInChI=1S/C26H23N3O3S/c30-23(20-5-3-11-27-15-20)16-28-12-13-31-21-9-7-18(8-10-21)26-29-22(17-33-26)25-14-19-4-1-2-6-24(19)32-25/h1-11,14-15,17,23,28,30H,12-13,16H2
InChIKeyOCXDQAZGDRAGMW-UHFFFAOYSA-N
MW457.56 g/mol
LogP5.32
Rot. Bonds9

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

2-[2-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]phenoxy]ethylamino]-1-pyridin-3-ylethanol (PubChem CID 18532953) has the molecular formula C26H23N3O3S and a molecular weight of 457.56 g/mol. Its IUPAC name is 2-[2-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]phenoxy]ethylamino]-1-pyridin-3-ylethanol.

Molecular Properties

Compound Name2-[2-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]phenoxy]ethylamino]-1-pyridin-3-ylethanol
PubChem CID18532953
Molecular FormulaC26H23N3O3S
Molecular Weight457.56 g/mol
Exact Mass457.15
IUPAC Name2-[2-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]phenoxy]ethylamino]-1-pyridin-3-ylethanol
SMILESOC(CNCCOc1ccc(-c2nc(-c3cc4ccccc4o3)cs2)cc1)c1cccnc1
InChIInChI=1S/C26H23N3O3S/c30-23(20-5-3-11-27-15-20)16-28-12-13-31-21-9-7-18(8-10-21)26-29-22(17-33-26)25-14-19-4-1-2-6-24(19)32-25/h1-11,14-15,17,23,28,30H,12-13,16H2
InChIKeyOCXDQAZGDRAGMW-UHFFFAOYSA-N
XLogP5.32
TPSA80.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.56
LogP ≤ 55.32
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 2-[2-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]phenoxy]ethylamino]-1-pyridin-3-ylethanol?
The IUPAC name of 2-[2-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]phenoxy]ethylamino]-1-pyridin-3-ylethanol (CID 18532953) is 2-[2-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]phenoxy]ethylamino]-1-pyridin-3-ylethanol.
What is the SMILES notation for 2-[2-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]phenoxy]ethylamino]-1-pyridin-3-ylethanol?
The canonical SMILES for 2-[2-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]phenoxy]ethylamino]-1-pyridin-3-ylethanol is OC(CNCCOc1ccc(-c2nc(-c3cc4ccccc4o3)cs2)cc1)c1cccnc1.
What is the InChIKey of 2-[2-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]phenoxy]ethylamino]-1-pyridin-3-ylethanol?
The InChIKey is OCXDQAZGDRAGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3S/c30-23(20-5-3-11-27-15-20)16-28-12-13-31-21-9-7-18(8-10-21)26-29-22(17-33-26)25-14-19-4-1-2-6-24(19)32-25/h1-11,14-15,17,23,28,30H,12-13,16H2.
What are the key properties of 2-[2-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]phenoxy]ethylamino]-1-pyridin-3-ylethanol?
2-[2-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]phenoxy]ethylamino]-1-pyridin-3-ylethanol has a molecular weight of 457.56 g/mol, XLogP of 5.32, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]phenoxy]ethylamino]-1-pyridin-3-ylethanol is sourced from PubChem (CID 18532953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).