(2Z)-3-oxo-2-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide

C26H22N4O4 — CID 155565373

IUPAC(2Z)-3-oxo-2-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide
SMILESNC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)N3CCN(c4ccccn4)CC3)cc1)C2=O
InChIInChI=1S/C26H22N4O4/c27-25(32)20-5-3-4-19-23(31)21(34-24(19)20)16-17-7-9-18(10-8-17)26(33)30-14-12-29(13-15-30)22-6-1-2-11-28-22/h1-11,16H,12-15H2,(H2,27,32)/b21-16-
InChIKeyKQOQDIKBNSEGTC-PGMHBOJBSA-N
MW454.49 g/mol
LogP2.76
Rot. Bonds4

About (2Z)-3-oxo-2-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide

(2Z)-3-oxo-2-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide (PubChem CID 155565373) has the molecular formula C26H22N4O4 and a molecular weight of 454.49 g/mol. Its IUPAC name is (2Z)-3-oxo-2-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide.

Molecular Properties

Compound Name(2Z)-3-oxo-2-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide
PubChem CID155565373
Molecular FormulaC26H22N4O4
Molecular Weight454.49 g/mol
Exact Mass454.16
IUPAC Name(2Z)-3-oxo-2-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide
SMILESNC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)N3CCN(c4ccccn4)CC3)cc1)C2=O
InChIInChI=1S/C26H22N4O4/c27-25(32)20-5-3-4-19-23(31)21(34-24(19)20)16-17-7-9-18(10-8-17)26(33)30-14-12-29(13-15-30)22-6-1-2-11-28-22/h1-11,16H,12-15H2,(H2,27,32)/b21-16-
InChIKeyKQOQDIKBNSEGTC-PGMHBOJBSA-N
XLogP2.76
TPSA105.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 52.76
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 (2Z)-3-oxo-2-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide?
The IUPAC name of (2Z)-3-oxo-2-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide (CID 155565373) is (2Z)-3-oxo-2-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide.
What is the SMILES notation for (2Z)-3-oxo-2-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide?
The canonical SMILES for (2Z)-3-oxo-2-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide is NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)N3CCN(c4ccccn4)CC3)cc1)C2=O.
What is the InChIKey of (2Z)-3-oxo-2-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide?
The InChIKey is KQOQDIKBNSEGTC-PGMHBOJBSA-N. The full InChI is InChI=1S/C26H22N4O4/c27-25(32)20-5-3-4-19-23(31)21(34-24(19)20)16-17-7-9-18(10-8-17)26(33)30-14-12-29(13-15-30)22-6-1-2-11-28-22/h1-11,16H,12-15H2,(H2,27,32)/b21-16-.
What are the key properties of (2Z)-3-oxo-2-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide?
(2Z)-3-oxo-2-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide has a molecular weight of 454.49 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-oxo-2-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide is sourced from PubChem (CID 155565373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).