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

C26H22N4O4 — CID 155530382

IUPAC(2Z)-3-oxo-2-[[4-(4-pyrimidin-2-ylpiperidine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide
SMILESNC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)N3CCC(c4ncccn4)CC3)cc1)C2=O
InChIInChI=1S/C26H22N4O4/c27-24(32)20-4-1-3-19-22(31)21(34-23(19)20)15-16-5-7-18(8-6-16)26(33)30-13-9-17(10-14-30)25-28-11-2-12-29-25/h1-8,11-12,15,17H,9-10,13-14H2,(H2,27,32)/b21-15-
InChIKeyCCKJHBHIRACRHP-QNGOZBTKSA-N
MW454.49 g/mol
LogP3.21
Rot. Bonds4

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

(2Z)-3-oxo-2-[[4-(4-pyrimidin-2-ylpiperidine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide (PubChem CID 155530382) has the molecular formula C26H22N4O4 and a molecular weight of 454.49 g/mol. Its IUPAC name is (2Z)-3-oxo-2-[[4-(4-pyrimidin-2-ylpiperidine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide.

Molecular Properties

Compound Name(2Z)-3-oxo-2-[[4-(4-pyrimidin-2-ylpiperidine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide
PubChem CID155530382
Molecular FormulaC26H22N4O4
Molecular Weight454.49 g/mol
Exact Mass454.16
IUPAC Name(2Z)-3-oxo-2-[[4-(4-pyrimidin-2-ylpiperidine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide
SMILESNC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)N3CCC(c4ncccn4)CC3)cc1)C2=O
InChIInChI=1S/C26H22N4O4/c27-24(32)20-4-1-3-19-22(31)21(34-23(19)20)15-16-5-7-18(8-6-16)26(33)30-13-9-17(10-14-30)25-28-11-2-12-29-25/h1-8,11-12,15,17H,9-10,13-14H2,(H2,27,32)/b21-15-
InChIKeyCCKJHBHIRACRHP-QNGOZBTKSA-N
XLogP3.21
TPSA115.48 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 ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2Z)-3-oxo-2-[[4-(4-pyrimidin-2-ylpiperidine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-oxo-2-[[4-(4-pyrimidin-2-ylpiperidine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide?
The IUPAC name of (2Z)-3-oxo-2-[[4-(4-pyrimidin-2-ylpiperidine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide (CID 155530382) is (2Z)-3-oxo-2-[[4-(4-pyrimidin-2-ylpiperidine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide.
What is the SMILES notation for (2Z)-3-oxo-2-[[4-(4-pyrimidin-2-ylpiperidine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide?
The canonical SMILES for (2Z)-3-oxo-2-[[4-(4-pyrimidin-2-ylpiperidine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide is NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)N3CCC(c4ncccn4)CC3)cc1)C2=O.
What is the InChIKey of (2Z)-3-oxo-2-[[4-(4-pyrimidin-2-ylpiperidine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide?
The InChIKey is CCKJHBHIRACRHP-QNGOZBTKSA-N. The full InChI is InChI=1S/C26H22N4O4/c27-24(32)20-4-1-3-19-22(31)21(34-23(19)20)15-16-5-7-18(8-6-16)26(33)30-13-9-17(10-14-30)25-28-11-2-12-29-25/h1-8,11-12,15,17H,9-10,13-14H2,(H2,27,32)/b21-15-.
What are the key properties of (2Z)-3-oxo-2-[[4-(4-pyrimidin-2-ylpiperidine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide?
(2Z)-3-oxo-2-[[4-(4-pyrimidin-2-ylpiperidine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide has a molecular weight of 454.49 g/mol, XLogP of 3.21, 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-pyrimidin-2-ylpiperidine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide is sourced from PubChem (CID 155530382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).