(4E)-2-(1-benzofuran-7-yl)-4-[[4-(4,5-dihydro-1H-imidazol-2-yl)piperazin-1-yl]methylidene]-1,3-oxazol-5-one;hydrochloride

C19H20ClN5O3 — CID 22629387

IUPAC(4E)-2-(1-benzofuran-7-yl)-4-[[4-(4,5-dihydro-1H-imidazol-2-yl)piperazin-1-yl]methylidene]-1,3-oxazol-5-one;hydrochloride
SMILESCl.O=C1OC(c2cccc3ccoc23)=N/C1=C/N1CCN(C2=NCCN2)CC1
InChIInChI=1S/C19H19N5O3.ClH/c25-18-15(12-23-7-9-24(10-8-23)19-20-5-6-21-19)22-17(27-18)14-3-1-2-13-4-11-26-16(13)14;/h1-4,11-12H,5-10H2,(H,20,21);1H/b15-12+;
InChIKeySQLZANUMXIIPLT-JRUHLWALSA-N
MW401.85 g/mol
LogP1.58
Rot. Bonds2

About (4E)-2-(1-benzofuran-7-yl)-4-[[4-(4,5-dihydro-1H-imidazol-2-yl)piperazin-1-yl]methylidene]-1,3-oxazol-5-one;hydrochloride

(4E)-2-(1-benzofuran-7-yl)-4-[[4-(4,5-dihydro-1H-imidazol-2-yl)piperazin-1-yl]methylidene]-1,3-oxazol-5-one;hydrochloride (PubChem CID 22629387) has the molecular formula C19H20ClN5O3 and a molecular weight of 401.85 g/mol. Its IUPAC name is (4E)-2-(1-benzofuran-7-yl)-4-[[4-(4,5-dihydro-1H-imidazol-2-yl)piperazin-1-yl]methylidene]-1,3-oxazol-5-one;hydrochloride.

Molecular Properties

Compound Name(4E)-2-(1-benzofuran-7-yl)-4-[[4-(4,5-dihydro-1H-imidazol-2-yl)piperazin-1-yl]methylidene]-1,3-oxazol-5-one;hydrochloride
PubChem CID22629387
Molecular FormulaC19H20ClN5O3
Molecular Weight401.85 g/mol
Exact Mass401.13
IUPAC Name(4E)-2-(1-benzofuran-7-yl)-4-[[4-(4,5-dihydro-1H-imidazol-2-yl)piperazin-1-yl]methylidene]-1,3-oxazol-5-one;hydrochloride
SMILESCl.O=C1OC(c2cccc3ccoc23)=N/C1=C/N1CCN(C2=NCCN2)CC1
InChIInChI=1S/C19H19N5O3.ClH/c25-18-15(12-23-7-9-24(10-8-23)19-20-5-6-21-19)22-17(27-18)14-3-1-2-13-4-11-26-16(13)14;/h1-4,11-12H,5-10H2,(H,20,21);1H/b15-12+;
InChIKeySQLZANUMXIIPLT-JRUHLWALSA-N
XLogP1.58
TPSA82.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4E)-2-(1-benzofuran-7-yl)-4-[[4-(4,5-dihydro-1H-imidazol-2-yl)piperazin-1-yl]methylidene]-1,3-oxazol-5-one;hydrochloride with MolForge

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Related Compounds

(4E)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[[4-(4,5-dihydro-1H-imidazol-2-yl)piperazin-1-yl]methylidene]-1,3-oxazol-5-one
CID 22629287
(4E)-4-[[4-(4,5-dihydro-1,3-oxazol-2-yl)piperazin-1-yl]methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one
CID 22629529
4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperazine-1-carboximidamide;hydrochloride
CID 70159076
4-[[2-(7-fluoro-1-benzofuran-4-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]piperazine-1-carboxylic acid
CID 70257175
(4E)-4-(morpholin-4-ylmethylidene)-2-phenyl-1,3-oxazol-5-one
CID 11118732
(4E)-2-naphthalen-1-yl-4-[(4-quinolin-8-ylsulfonylpiperazin-1-yl)methylidene]-1,3-oxazol-5-one
CID 22629324
2-naphthalen-1-yl-4-[[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]methylidene]-1,3-oxazol-5-one
CID 54128564
4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]-N'-pyrazin-2-ylpiperazine-1-carboximidamide;hydrochloride
CID 70156501
N'-(2-chlorophenyl)-4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperazine-1-carboximidamide
CID 54070928
4-[[2-(1-benzofuran-4-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-phenylpiperazine-1-carboxamide
CID 70157634
4-[[4-(1H-benzimidazol-2-yl)piperazin-1-yl]methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 54100447
1-(2-chlorophenyl)-4-(4,5-dihydro-1H-imidazol-2-yl)piperazine
CID 22335016

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(1-benzofuran-7-yl)-4-[[4-(4,5-dihydro-1H-imidazol-2-yl)piperazin-1-yl]methylidene]-1,3-oxazol-5-one;hydrochloride?
The IUPAC name of (4E)-2-(1-benzofuran-7-yl)-4-[[4-(4,5-dihydro-1H-imidazol-2-yl)piperazin-1-yl]methylidene]-1,3-oxazol-5-one;hydrochloride (CID 22629387) is (4E)-2-(1-benzofuran-7-yl)-4-[[4-(4,5-dihydro-1H-imidazol-2-yl)piperazin-1-yl]methylidene]-1,3-oxazol-5-one;hydrochloride.
What is the SMILES notation for (4E)-2-(1-benzofuran-7-yl)-4-[[4-(4,5-dihydro-1H-imidazol-2-yl)piperazin-1-yl]methylidene]-1,3-oxazol-5-one;hydrochloride?
The canonical SMILES for (4E)-2-(1-benzofuran-7-yl)-4-[[4-(4,5-dihydro-1H-imidazol-2-yl)piperazin-1-yl]methylidene]-1,3-oxazol-5-one;hydrochloride is Cl.O=C1OC(c2cccc3ccoc23)=N/C1=C/N1CCN(C2=NCCN2)CC1.
What is the InChIKey of (4E)-2-(1-benzofuran-7-yl)-4-[[4-(4,5-dihydro-1H-imidazol-2-yl)piperazin-1-yl]methylidene]-1,3-oxazol-5-one;hydrochloride?
The InChIKey is SQLZANUMXIIPLT-JRUHLWALSA-N. The full InChI is InChI=1S/C19H19N5O3.ClH/c25-18-15(12-23-7-9-24(10-8-23)19-20-5-6-21-19)22-17(27-18)14-3-1-2-13-4-11-26-16(13)14;/h1-4,11-12H,5-10H2,(H,20,21);1H/b15-12+;.
What are the key properties of (4E)-2-(1-benzofuran-7-yl)-4-[[4-(4,5-dihydro-1H-imidazol-2-yl)piperazin-1-yl]methylidene]-1,3-oxazol-5-one;hydrochloride?
(4E)-2-(1-benzofuran-7-yl)-4-[[4-(4,5-dihydro-1H-imidazol-2-yl)piperazin-1-yl]methylidene]-1,3-oxazol-5-one;hydrochloride has a molecular weight of 401.85 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(1-benzofuran-7-yl)-4-[[4-(4,5-dihydro-1H-imidazol-2-yl)piperazin-1-yl]methylidene]-1,3-oxazol-5-one;hydrochloride is sourced from PubChem (CID 22629387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).