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

C25H21N5O4 — CID 155566057

IUPAC(2Z)-3-oxo-2-[[3-(4-pyrazin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide
SMILESNC(=O)c1cccc2c1O/C(=C\c1cccc(C(=O)N3CCN(c4cnccn4)CC3)c1)C2=O
InChIInChI=1S/C25H21N5O4/c26-24(32)19-6-2-5-18-22(31)20(34-23(18)19)14-16-3-1-4-17(13-16)25(33)30-11-9-29(10-12-30)21-15-27-7-8-28-21/h1-8,13-15H,9-12H2,(H2,26,32)/b20-14-
InChIKeyWEQXBZKVHWVNHQ-ZHZULCJRSA-N
MW455.47 g/mol
LogP2.15
Rot. Bonds4

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

(2Z)-3-oxo-2-[[3-(4-pyrazin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide (PubChem CID 155566057) has the molecular formula C25H21N5O4 and a molecular weight of 455.47 g/mol. Its IUPAC name is (2Z)-3-oxo-2-[[3-(4-pyrazin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide.

Molecular Properties

Compound Name(2Z)-3-oxo-2-[[3-(4-pyrazin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide
PubChem CID155566057
Molecular FormulaC25H21N5O4
Molecular Weight455.47 g/mol
Exact Mass455.16
IUPAC Name(2Z)-3-oxo-2-[[3-(4-pyrazin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide
SMILESNC(=O)c1cccc2c1O/C(=C\c1cccc(C(=O)N3CCN(c4cnccn4)CC3)c1)C2=O
InChIInChI=1S/C25H21N5O4/c26-24(32)19-6-2-5-18-22(31)20(34-23(18)19)14-16-3-1-4-17(13-16)25(33)30-11-9-29(10-12-30)21-15-27-7-8-28-21/h1-8,13-15H,9-12H2,(H2,26,32)/b20-14-
InChIKeyWEQXBZKVHWVNHQ-ZHZULCJRSA-N
XLogP2.15
TPSA118.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[3-(4-pyrazin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide?
The IUPAC name of (2Z)-3-oxo-2-[[3-(4-pyrazin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide (CID 155566057) is (2Z)-3-oxo-2-[[3-(4-pyrazin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide.
What is the SMILES notation for (2Z)-3-oxo-2-[[3-(4-pyrazin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide?
The canonical SMILES for (2Z)-3-oxo-2-[[3-(4-pyrazin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide is NC(=O)c1cccc2c1O/C(=C\c1cccc(C(=O)N3CCN(c4cnccn4)CC3)c1)C2=O.
What is the InChIKey of (2Z)-3-oxo-2-[[3-(4-pyrazin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide?
The InChIKey is WEQXBZKVHWVNHQ-ZHZULCJRSA-N. The full InChI is InChI=1S/C25H21N5O4/c26-24(32)19-6-2-5-18-22(31)20(34-23(18)19)14-16-3-1-4-17(13-16)25(33)30-11-9-29(10-12-30)21-15-27-7-8-28-21/h1-8,13-15H,9-12H2,(H2,26,32)/b20-14-.
What are the key properties of (2Z)-3-oxo-2-[[3-(4-pyrazin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide?
(2Z)-3-oxo-2-[[3-(4-pyrazin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide has a molecular weight of 455.47 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-oxo-2-[[3-(4-pyrazin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide is sourced from PubChem (CID 155566057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).