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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Related Compounds

4-[(E)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-phenylpiperazine-1-carboxamide
CID 70157831
4-[[2-(7-fluoro-1-benzofuran-4-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]piperazine-1-carboxylic acid
CID 70257175
4-[(E)-[5-oxo-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-ylidene]methyl]-N-phenylpiperazine-1-carboxamide
CID 70158547
4-[[2-(5-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-phenylpiperazine-1-carboxamide
CID 70156111
N'-(4-cyclohexylphenyl)-4-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperazine-1-carboximidamide;hydrochloride
CID 22629476
4-formyl-N-(4-phenylphenyl)piperazine-1-carboxamide
CID 23992135
4-(5-methyl-1,3,4-oxadiazole-2-carbonyl)-N-phenylpiperazine-1-carboxamide
CID 110396026
4-(2,6-dichlorophenyl)-N-phenylpiperazine-1-carboxamide
CID 113080443
N-phenyl-4-prop-2-enylpiperazine-1-carboxamide
CID 23822231
4-(2,2-dimethylpropyl)-N-phenylpiperazine-1-carboxamide
CID 110290716
N-[3-(morpholine-4-carbonylamino)phenyl]morpholine-4-carboxamide
CID 171576986
4-benzhydryl-N-[4-[(4-benzhydrylpiperazine-1-carbonyl)amino]phenyl]piperazine-1-carboxamide
CID 43834011

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).