(2Z)-2-[[4-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide

C27H21N5O4 — CID 155523123

IUPAC(2Z)-2-[[4-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide
SMILESN#Cc1cccnc1N1CCN(C(=O)c2ccc(/C=C3\Oc4c(C(N)=O)cccc4C3=O)cc2)CC1
InChIInChI=1S/C27H21N5O4/c28-16-19-3-2-10-30-26(19)31-11-13-32(14-12-31)27(35)18-8-6-17(7-9-18)15-22-23(33)20-4-1-5-21(25(29)34)24(20)36-22/h1-10,15H,11-14H2,(H2,29,34)/b22-15-
InChIKeyAGAWTSDPKIHKEU-JCMHNJIXSA-N
MW479.50 g/mol
LogP2.63
Rot. Bonds4

About (2Z)-2-[[4-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide

(2Z)-2-[[4-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide (PubChem CID 155523123) has the molecular formula C27H21N5O4 and a molecular weight of 479.50 g/mol. Its IUPAC name is (2Z)-2-[[4-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide.

Molecular Properties

Compound Name(2Z)-2-[[4-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide
PubChem CID155523123
Molecular FormulaC27H21N5O4
Molecular Weight479.50 g/mol
Exact Mass479.16
IUPAC Name(2Z)-2-[[4-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide
SMILESN#Cc1cccnc1N1CCN(C(=O)c2ccc(/C=C3\Oc4c(C(N)=O)cccc4C3=O)cc2)CC1
InChIInChI=1S/C27H21N5O4/c28-16-19-3-2-10-30-26(19)31-11-13-32(14-12-31)27(35)18-8-6-17(7-9-18)15-22-23(33)20-4-1-5-21(25(29)34)24(20)36-22/h1-10,15H,11-14H2,(H2,29,34)/b22-15-
InChIKeyAGAWTSDPKIHKEU-JCMHNJIXSA-N
XLogP2.63
TPSA129.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 52.63
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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Related Compounds

2-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 156016966
(2Z)-3-oxo-2-[[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide
CID 155512592
(2Z)-3-oxo-2-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methylidene]-1-benzofuran-7-carboxamide
CID 155514140
(2Z)-2-[[3-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide
CID 155517403
(2Z)-2-[[4-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide
CID 155526203
(2Z)-3-oxo-2-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]methylidene]-1-benzofuran-7-carboxamide
CID 155527948
(2Z)-3-oxo-2-[[4-[(1-pyrimidin-2-ylpiperidin-4-yl)carbamoyl]phenyl]methylidene]-1-benzofuran-7-carboxamide
CID 155536588
(2Z)-3-oxo-2-[[4-(4-pyrazin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide
CID 155549878
(2Z)-3-oxo-2-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methylidene]-1-benzofuran-7-carboxamide
CID 155560098
(2Z)-3-oxo-2-[[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide
CID 155565373
(2Z)-3-oxo-2-[[3-(4-pyrazin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide
CID 155566057
(2Z)-3-oxo-2-[[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1-benzofuran-7-carboxamide
CID 155568616

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[4-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide?
The IUPAC name of (2Z)-2-[[4-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide (CID 155523123) is (2Z)-2-[[4-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide.
What is the SMILES notation for (2Z)-2-[[4-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide?
The canonical SMILES for (2Z)-2-[[4-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide is N#Cc1cccnc1N1CCN(C(=O)c2ccc(/C=C3\Oc4c(C(N)=O)cccc4C3=O)cc2)CC1.
What is the InChIKey of (2Z)-2-[[4-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide?
The InChIKey is AGAWTSDPKIHKEU-JCMHNJIXSA-N. The full InChI is InChI=1S/C27H21N5O4/c28-16-19-3-2-10-30-26(19)31-11-13-32(14-12-31)27(35)18-8-6-17(7-9-18)15-22-23(33)20-4-1-5-21(25(29)34)24(20)36-22/h1-10,15H,11-14H2,(H2,29,34)/b22-15-.
What are the key properties of (2Z)-2-[[4-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide?
(2Z)-2-[[4-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide has a molecular weight of 479.50 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[4-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]phenyl]methylidene]-3-oxo-1-benzofuran-7-carboxamide is sourced from PubChem (CID 155523123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).