4-[[2-(1-benzofuran-4-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-phenylpiperazine-1-carboxamide

C23H20N4O4 — CID 70157634

IUPAC4-[[2-(1-benzofuran-4-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-phenylpiperazine-1-carboxamide
SMILESO=C1OC(c2cccc3occc23)=NC1=CN1CCN(C(=O)Nc2ccccc2)CC1
InChIInChI=1S/C23H20N4O4/c28-22-19(25-21(31-22)18-7-4-8-20-17(18)9-14-30-20)15-26-10-12-27(13-11-26)23(29)24-16-5-2-1-3-6-16/h1-9,14-15H,10-13H2,(H,24,29)
InChIKeyKBJUVASCKLTMCE-UHFFFAOYSA-N
MW416.44 g/mol
LogP3.43
Rot. Bonds3

About 4-[[2-(1-benzofuran-4-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-phenylpiperazine-1-carboxamide

4-[[2-(1-benzofuran-4-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-phenylpiperazine-1-carboxamide (PubChem CID 70157634) has the molecular formula C23H20N4O4 and a molecular weight of 416.44 g/mol. Its IUPAC name is 4-[[2-(1-benzofuran-4-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[[2-(1-benzofuran-4-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-phenylpiperazine-1-carboxamide
PubChem CID70157634
Molecular FormulaC23H20N4O4
Molecular Weight416.44 g/mol
Exact Mass416.15
IUPAC Name4-[[2-(1-benzofuran-4-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-phenylpiperazine-1-carboxamide
SMILESO=C1OC(c2cccc3occc23)=NC1=CN1CCN(C(=O)Nc2ccccc2)CC1
InChIInChI=1S/C23H20N4O4/c28-22-19(25-21(31-22)18-7-4-8-20-17(18)9-14-30-20)15-26-10-12-27(13-11-26)23(29)24-16-5-2-1-3-6-16/h1-9,14-15H,10-13H2,(H,24,29)
InChIKeyKBJUVASCKLTMCE-UHFFFAOYSA-N
XLogP3.43
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1-benzofuran-4-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-phenylpiperazine-1-carboxamide?
The IUPAC name of 4-[[2-(1-benzofuran-4-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-phenylpiperazine-1-carboxamide (CID 70157634) is 4-[[2-(1-benzofuran-4-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-phenylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[[2-(1-benzofuran-4-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-phenylpiperazine-1-carboxamide?
The canonical SMILES for 4-[[2-(1-benzofuran-4-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-phenylpiperazine-1-carboxamide is O=C1OC(c2cccc3occc23)=NC1=CN1CCN(C(=O)Nc2ccccc2)CC1.
What is the InChIKey of 4-[[2-(1-benzofuran-4-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-phenylpiperazine-1-carboxamide?
The InChIKey is KBJUVASCKLTMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O4/c28-22-19(25-21(31-22)18-7-4-8-20-17(18)9-14-30-20)15-26-10-12-27(13-11-26)23(29)24-16-5-2-1-3-6-16/h1-9,14-15H,10-13H2,(H,24,29).
What are the key properties of 4-[[2-(1-benzofuran-4-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-phenylpiperazine-1-carboxamide?
4-[[2-(1-benzofuran-4-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-phenylpiperazine-1-carboxamide has a molecular weight of 416.44 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1-benzofuran-4-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 70157634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).