1-[4-[5-[2-hydroxy-3-[4-(1-hydroxyethylamino)phenyl]phenyl]-1,2-oxazol-3-yl]piperazin-1-yl]ethanone

C23H26N4O4 — CID 174259309

IUPAC1-[4-[5-[2-hydroxy-3-[4-(1-hydroxyethylamino)phenyl]phenyl]-1,2-oxazol-3-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(-c3cccc(-c4ccc(NC(C)O)cc4)c3O)on2)CC1
InChIInChI=1S/C23H26N4O4/c1-15(28)24-18-8-6-17(7-9-18)19-4-3-5-20(23(19)30)21-14-22(25-31-21)27-12-10-26(11-13-27)16(2)29/h3-9,14-15,24,28,30H,10-13H2,1-2H3
InChIKeyBILUVBJQOPFFQP-UHFFFAOYSA-N
MW422.49 g/mol
LogP3.13
Rot. Bonds5

About 1-[4-[5-[2-hydroxy-3-[4-(1-hydroxyethylamino)phenyl]phenyl]-1,2-oxazol-3-yl]piperazin-1-yl]ethanone

1-[4-[5-[2-hydroxy-3-[4-(1-hydroxyethylamino)phenyl]phenyl]-1,2-oxazol-3-yl]piperazin-1-yl]ethanone (PubChem CID 174259309) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is 1-[4-[5-[2-hydroxy-3-[4-(1-hydroxyethylamino)phenyl]phenyl]-1,2-oxazol-3-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[5-[2-hydroxy-3-[4-(1-hydroxyethylamino)phenyl]phenyl]-1,2-oxazol-3-yl]piperazin-1-yl]ethanone
PubChem CID174259309
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name1-[4-[5-[2-hydroxy-3-[4-(1-hydroxyethylamino)phenyl]phenyl]-1,2-oxazol-3-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(-c3cccc(-c4ccc(NC(C)O)cc4)c3O)on2)CC1
InChIInChI=1S/C23H26N4O4/c1-15(28)24-18-8-6-17(7-9-18)19-4-3-5-20(23(19)30)21-14-22(25-31-21)27-12-10-26(11-13-27)16(2)29/h3-9,14-15,24,28,30H,10-13H2,1-2H3
InChIKeyBILUVBJQOPFFQP-UHFFFAOYSA-N
XLogP3.13
TPSA102.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[2-hydroxy-3-[4-(1-hydroxyethylamino)phenyl]phenyl]-1,2-oxazol-3-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[5-[2-hydroxy-3-[4-(1-hydroxyethylamino)phenyl]phenyl]-1,2-oxazol-3-yl]piperazin-1-yl]ethanone (CID 174259309) is 1-[4-[5-[2-hydroxy-3-[4-(1-hydroxyethylamino)phenyl]phenyl]-1,2-oxazol-3-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[5-[2-hydroxy-3-[4-(1-hydroxyethylamino)phenyl]phenyl]-1,2-oxazol-3-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[5-[2-hydroxy-3-[4-(1-hydroxyethylamino)phenyl]phenyl]-1,2-oxazol-3-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2cc(-c3cccc(-c4ccc(NC(C)O)cc4)c3O)on2)CC1.
What is the InChIKey of 1-[4-[5-[2-hydroxy-3-[4-(1-hydroxyethylamino)phenyl]phenyl]-1,2-oxazol-3-yl]piperazin-1-yl]ethanone?
The InChIKey is BILUVBJQOPFFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-15(28)24-18-8-6-17(7-9-18)19-4-3-5-20(23(19)30)21-14-22(25-31-21)27-12-10-26(11-13-27)16(2)29/h3-9,14-15,24,28,30H,10-13H2,1-2H3.
What are the key properties of 1-[4-[5-[2-hydroxy-3-[4-(1-hydroxyethylamino)phenyl]phenyl]-1,2-oxazol-3-yl]piperazin-1-yl]ethanone?
1-[4-[5-[2-hydroxy-3-[4-(1-hydroxyethylamino)phenyl]phenyl]-1,2-oxazol-3-yl]piperazin-1-yl]ethanone has a molecular weight of 422.49 g/mol, XLogP of 3.13, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[2-hydroxy-3-[4-(1-hydroxyethylamino)phenyl]phenyl]-1,2-oxazol-3-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 174259309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).