(2Z)-2-[(4-pyridin-2-ylpiperazin-1-yl)methylidene]-1-benzofuran-3-one

C18H17N3O2 — CID 15894161

IUPAC(2Z)-2-[(4-pyridin-2-ylpiperazin-1-yl)methylidene]-1-benzofuran-3-one
SMILESO=C1/C(=C/N2CCN(c3ccccn3)CC2)Oc2ccccc21
InChIInChI=1S/C18H17N3O2/c22-18-14-5-1-2-6-15(14)23-16(18)13-20-9-11-21(12-10-20)17-7-3-4-8-19-17/h1-8,13H,9-12H2/b16-13-
InChIKeyRESCSRRGJGCOMU-SSZFMOIBSA-N
MW307.35 g/mol
LogP2.32
Rot. Bonds2

About (2Z)-2-[(4-pyridin-2-ylpiperazin-1-yl)methylidene]-1-benzofuran-3-one

(2Z)-2-[(4-pyridin-2-ylpiperazin-1-yl)methylidene]-1-benzofuran-3-one (PubChem CID 15894161) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is (2Z)-2-[(4-pyridin-2-ylpiperazin-1-yl)methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-2-[(4-pyridin-2-ylpiperazin-1-yl)methylidene]-1-benzofuran-3-one
PubChem CID15894161
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name(2Z)-2-[(4-pyridin-2-ylpiperazin-1-yl)methylidene]-1-benzofuran-3-one
SMILESO=C1/C(=C/N2CCN(c3ccccn3)CC2)Oc2ccccc21
InChIInChI=1S/C18H17N3O2/c22-18-14-5-1-2-6-15(14)23-16(18)13-20-9-11-21(12-10-20)17-7-3-4-8-19-17/h1-8,13H,9-12H2/b16-13-
InChIKeyRESCSRRGJGCOMU-SSZFMOIBSA-N
XLogP2.32
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_E(44)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-pyridin-2-ylpiperazine-1-carbaldehyde;hydrochloride
CID 135186029
4-pyridin-2-ylpiperazine-1-sulfonic acid
CID 142758233
3-[(4-phenylpiperazin-1-yl)methylidene]chromene-2,4-dione
CID 4165268
3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-2H-1,3-benzoxazin-4-one
CID 19027040
4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylmorpholine
CID 35582506
1-fluoro-4-pyridin-2-ylpiperazine
CID 143401045
(2Z)-2-[(3-bromo-2-pyridinyl)methylidene]-1-benzofuran-3-one
CID 155262586
1-chloro-4-pyridin-2-ylpiperazine
CID 130280526
6-(4-pyridin-2-ylpiperazin-1-yl)sulfonylchromen-2-one
CID 55560079
1-(2-nitrophenyl)sulfonyl-4-pyridin-2-ylpiperazine
CID 701155
2-(4-pyridin-2-ylpiperazin-1-yl)benzenesulfonamide
CID 86818361
1-methylsulfonyl-4-pyridin-2-yl-1,4-diazepane
CID 47147001

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(4-pyridin-2-ylpiperazin-1-yl)methylidene]-1-benzofuran-3-one?
The IUPAC name of (2Z)-2-[(4-pyridin-2-ylpiperazin-1-yl)methylidene]-1-benzofuran-3-one (CID 15894161) is (2Z)-2-[(4-pyridin-2-ylpiperazin-1-yl)methylidene]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-2-[(4-pyridin-2-ylpiperazin-1-yl)methylidene]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-2-[(4-pyridin-2-ylpiperazin-1-yl)methylidene]-1-benzofuran-3-one is O=C1/C(=C/N2CCN(c3ccccn3)CC2)Oc2ccccc21.
What is the InChIKey of (2Z)-2-[(4-pyridin-2-ylpiperazin-1-yl)methylidene]-1-benzofuran-3-one?
The InChIKey is RESCSRRGJGCOMU-SSZFMOIBSA-N. The full InChI is InChI=1S/C18H17N3O2/c22-18-14-5-1-2-6-15(14)23-16(18)13-20-9-11-21(12-10-20)17-7-3-4-8-19-17/h1-8,13H,9-12H2/b16-13-.
What are the key properties of (2Z)-2-[(4-pyridin-2-ylpiperazin-1-yl)methylidene]-1-benzofuran-3-one?
(2Z)-2-[(4-pyridin-2-ylpiperazin-1-yl)methylidene]-1-benzofuran-3-one has a molecular weight of 307.35 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(4-pyridin-2-ylpiperazin-1-yl)methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 15894161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).