4-[(E)-[2-(2,3-dihydro-1-benzofuran-4-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N'-pyridin-2-ylpiperazine-1-carboximidamide;hydrochloride

C22H23ClN6O3 — CID 70157841

IUPAC4-[(E)-[2-(2,3-dihydro-1-benzofuran-4-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N'-pyridin-2-ylpiperazine-1-carboximidamide;hydrochloride
SMILESCl.NC(=Nc1ccccn1)N1CCN(/C=C2/N=C(c3cccc4c3CCO4)OC2=O)CC1
InChIInChI=1S/C22H22N6O3.ClH/c23-22(26-19-6-1-2-8-24-19)28-11-9-27(10-12-28)14-17-21(29)31-20(25-17)16-4-3-5-18-15(16)7-13-30-18;/h1-6,8,14H,7,9-13H2,(H2,23,24,26);1H/b17-14+;
InChIKeyVPNUCPYRWHRVAH-KLSJZZFUSA-N
MW454.92 g/mol
LogP1.85
Rot. Bonds3

About 4-[(E)-[2-(2,3-dihydro-1-benzofuran-4-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N'-pyridin-2-ylpiperazine-1-carboximidamide;hydrochloride

4-[(E)-[2-(2,3-dihydro-1-benzofuran-4-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N'-pyridin-2-ylpiperazine-1-carboximidamide;hydrochloride (PubChem CID 70157841) has the molecular formula C22H23ClN6O3 and a molecular weight of 454.92 g/mol. Its IUPAC name is 4-[(E)-[2-(2,3-dihydro-1-benzofuran-4-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N'-pyridin-2-ylpiperazine-1-carboximidamide;hydrochloride.

Molecular Properties

Compound Name4-[(E)-[2-(2,3-dihydro-1-benzofuran-4-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N'-pyridin-2-ylpiperazine-1-carboximidamide;hydrochloride
PubChem CID70157841
Molecular FormulaC22H23ClN6O3
Molecular Weight454.92 g/mol
Exact Mass454.15
IUPAC Name4-[(E)-[2-(2,3-dihydro-1-benzofuran-4-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N'-pyridin-2-ylpiperazine-1-carboximidamide;hydrochloride
SMILESCl.NC(=Nc1ccccn1)N1CCN(/C=C2/N=C(c3cccc4c3CCO4)OC2=O)CC1
InChIInChI=1S/C22H22N6O3.ClH/c23-22(26-19-6-1-2-8-24-19)28-11-9-27(10-12-28)14-17-21(29)31-20(25-17)16-4-3-5-18-15(16)7-13-30-18;/h1-6,8,14H,7,9-13H2,(H2,23,24,26);1H/b17-14+;
InChIKeyVPNUCPYRWHRVAH-KLSJZZFUSA-N
XLogP1.85
TPSA105.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.92
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-[2-(2,3-dihydro-1-benzofuran-4-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N'-pyridin-2-ylpiperazine-1-carboximidamide;hydrochloride
CID 22629282
4-[[2-(1-methylindol-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N'-pyridin-2-ylpiperazine-1-carboximidamide
CID 142016676
4-[[5-oxo-2-(1-phenylcyclopropyl)-1,3-oxazol-4-ylidene]methyl]-N'-pyridin-2-ylpiperazine-1-carboximidamide
CID 54002433
4-[(Z)-[5-oxo-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-ylidene]methyl]-N'-phenylpiperazine-1-carboximidamide
CID 22629509
N'-(2-chlorophenyl)-4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperazine-1-carboximidamide
CID 54070928
4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperazine-1-carboximidamide;hydrochloride
CID 70159076
4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]-N'-(2-propan-2-ylphenyl)piperazine-1-carboximidamide
CID 70157833
4-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]-N'-(4-phenylmethoxyphenyl)piperazine-1-carboximidamide
CID 22629278
N'-(4-cyclohexylphenyl)-4-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperazine-1-carboximidamide;hydrochloride
CID 22629476
(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-[(E)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N-phenylpiperazine-1-carboxamide
CID 70157831

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[2-(2,3-dihydro-1-benzofuran-4-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N'-pyridin-2-ylpiperazine-1-carboximidamide;hydrochloride?
The IUPAC name of 4-[(E)-[2-(2,3-dihydro-1-benzofuran-4-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N'-pyridin-2-ylpiperazine-1-carboximidamide;hydrochloride (CID 70157841) is 4-[(E)-[2-(2,3-dihydro-1-benzofuran-4-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N'-pyridin-2-ylpiperazine-1-carboximidamide;hydrochloride.
What is the SMILES notation for 4-[(E)-[2-(2,3-dihydro-1-benzofuran-4-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N'-pyridin-2-ylpiperazine-1-carboximidamide;hydrochloride?
The canonical SMILES for 4-[(E)-[2-(2,3-dihydro-1-benzofuran-4-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N'-pyridin-2-ylpiperazine-1-carboximidamide;hydrochloride is Cl.NC(=Nc1ccccn1)N1CCN(/C=C2/N=C(c3cccc4c3CCO4)OC2=O)CC1.
What is the InChIKey of 4-[(E)-[2-(2,3-dihydro-1-benzofuran-4-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N'-pyridin-2-ylpiperazine-1-carboximidamide;hydrochloride?
The InChIKey is VPNUCPYRWHRVAH-KLSJZZFUSA-N. The full InChI is InChI=1S/C22H22N6O3.ClH/c23-22(26-19-6-1-2-8-24-19)28-11-9-27(10-12-28)14-17-21(29)31-20(25-17)16-4-3-5-18-15(16)7-13-30-18;/h1-6,8,14H,7,9-13H2,(H2,23,24,26);1H/b17-14+;.
What are the key properties of 4-[(E)-[2-(2,3-dihydro-1-benzofuran-4-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N'-pyridin-2-ylpiperazine-1-carboximidamide;hydrochloride?
4-[(E)-[2-(2,3-dihydro-1-benzofuran-4-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N'-pyridin-2-ylpiperazine-1-carboximidamide;hydrochloride has a molecular weight of 454.92 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[2-(2,3-dihydro-1-benzofuran-4-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-N'-pyridin-2-ylpiperazine-1-carboximidamide;hydrochloride is sourced from PubChem (CID 70157841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).