(3E)-3-(1,2-oxazol-5-ylmethylidene)-1-tritylpiperidin-4-one

C28H24N2O2 — CID 23138869

IUPAC(3E)-3-(1,2-oxazol-5-ylmethylidene)-1-tritylpiperidin-4-one
SMILESO=C1CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C/C1=C\c1ccno1
InChIInChI=1S/C28H24N2O2/c31-27-17-19-30(21-22(27)20-26-16-18-29-32-26)28(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-16,18,20H,17,19,21H2/b22-20+
InChIKeyNSNHOHDRWXXSPK-LSDHQDQOSA-N
MW420.51 g/mol
LogP5.32
Rot. Bonds5

About (3E)-3-(1,2-oxazol-5-ylmethylidene)-1-tritylpiperidin-4-one

(3E)-3-(1,2-oxazol-5-ylmethylidene)-1-tritylpiperidin-4-one (PubChem CID 23138869) has the molecular formula C28H24N2O2 and a molecular weight of 420.51 g/mol. Its IUPAC name is (3E)-3-(1,2-oxazol-5-ylmethylidene)-1-tritylpiperidin-4-one.

Molecular Properties

Compound Name(3E)-3-(1,2-oxazol-5-ylmethylidene)-1-tritylpiperidin-4-one
PubChem CID23138869
Molecular FormulaC28H24N2O2
Molecular Weight420.51 g/mol
Exact Mass420.18
IUPAC Name(3E)-3-(1,2-oxazol-5-ylmethylidene)-1-tritylpiperidin-4-one
SMILESO=C1CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C/C1=C\c1ccno1
InChIInChI=1S/C28H24N2O2/c31-27-17-19-30(21-22(27)20-26-16-18-29-32-26)28(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-16,18,20H,17,19,21H2/b22-20+
InChIKeyNSNHOHDRWXXSPK-LSDHQDQOSA-N
XLogP5.32
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-(1,2-oxazol-5-ylmethylidene)-1-tritylpiperidin-4-one?
The IUPAC name of (3E)-3-(1,2-oxazol-5-ylmethylidene)-1-tritylpiperidin-4-one (CID 23138869) is (3E)-3-(1,2-oxazol-5-ylmethylidene)-1-tritylpiperidin-4-one.
What is the SMILES notation for (3E)-3-(1,2-oxazol-5-ylmethylidene)-1-tritylpiperidin-4-one?
The canonical SMILES for (3E)-3-(1,2-oxazol-5-ylmethylidene)-1-tritylpiperidin-4-one is O=C1CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C/C1=C\c1ccno1.
What is the InChIKey of (3E)-3-(1,2-oxazol-5-ylmethylidene)-1-tritylpiperidin-4-one?
The InChIKey is NSNHOHDRWXXSPK-LSDHQDQOSA-N. The full InChI is InChI=1S/C28H24N2O2/c31-27-17-19-30(21-22(27)20-26-16-18-29-32-26)28(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-16,18,20H,17,19,21H2/b22-20+.
What are the key properties of (3E)-3-(1,2-oxazol-5-ylmethylidene)-1-tritylpiperidin-4-one?
(3E)-3-(1,2-oxazol-5-ylmethylidene)-1-tritylpiperidin-4-one has a molecular weight of 420.51 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(1,2-oxazol-5-ylmethylidene)-1-tritylpiperidin-4-one is sourced from PubChem (CID 23138869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).