4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]-N'-pyrazin-2-ylpiperazine-1-carboximidamide;hydrochloride

C23H22ClN7O2 — CID 70156501

IUPAC4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]-N'-pyrazin-2-ylpiperazine-1-carboximidamide;hydrochloride
SMILESCl.N/C(=N\c1cnccn1)N1CCN(C=C2N=C(c3cccc4ccccc34)OC2=O)CC1
InChIInChI=1S/C23H21N7O2.ClH/c24-23(28-20-14-25-8-9-26-20)30-12-10-29(11-13-30)15-19-22(31)32-21(27-19)18-7-3-5-16-4-1-2-6-17(16)18;/h1-9,14-15H,10-13H2,(H2,24,26,28);1H
InChIKeyDUZASAMGUXTJJJ-UHFFFAOYSA-N
MW463.93 g/mol
LogP2.46
Rot. Bonds3

About 4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]-N'-pyrazin-2-ylpiperazine-1-carboximidamide;hydrochloride

4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]-N'-pyrazin-2-ylpiperazine-1-carboximidamide;hydrochloride (PubChem CID 70156501) has the molecular formula C23H22ClN7O2 and a molecular weight of 463.93 g/mol. Its IUPAC name is 4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]-N'-pyrazin-2-ylpiperazine-1-carboximidamide;hydrochloride.

Molecular Properties

Compound Name4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]-N'-pyrazin-2-ylpiperazine-1-carboximidamide;hydrochloride
PubChem CID70156501
Molecular FormulaC23H22ClN7O2
Molecular Weight463.93 g/mol
Exact Mass463.15
IUPAC Name4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]-N'-pyrazin-2-ylpiperazine-1-carboximidamide;hydrochloride
SMILESCl.N/C(=N\c1cnccn1)N1CCN(C=C2N=C(c3cccc4ccccc34)OC2=O)CC1
InChIInChI=1S/C23H21N7O2.ClH/c24-23(28-20-14-25-8-9-26-20)30-12-10-29(11-13-30)15-19-22(31)32-21(27-19)18-7-3-5-16-4-1-2-6-17(16)18;/h1-9,14-15H,10-13H2,(H2,24,26,28);1H
InChIKeyDUZASAMGUXTJJJ-UHFFFAOYSA-N
XLogP2.46
TPSA109.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.93
LogP ≤ 52.46
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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Frequently Asked Questions

What is the IUPAC name of 4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]-N'-pyrazin-2-ylpiperazine-1-carboximidamide;hydrochloride?
The IUPAC name of 4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]-N'-pyrazin-2-ylpiperazine-1-carboximidamide;hydrochloride (CID 70156501) is 4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]-N'-pyrazin-2-ylpiperazine-1-carboximidamide;hydrochloride.
What is the SMILES notation for 4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]-N'-pyrazin-2-ylpiperazine-1-carboximidamide;hydrochloride?
The canonical SMILES for 4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]-N'-pyrazin-2-ylpiperazine-1-carboximidamide;hydrochloride is Cl.N/C(=N\c1cnccn1)N1CCN(C=C2N=C(c3cccc4ccccc34)OC2=O)CC1.
What is the InChIKey of 4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]-N'-pyrazin-2-ylpiperazine-1-carboximidamide;hydrochloride?
The InChIKey is DUZASAMGUXTJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O2.ClH/c24-23(28-20-14-25-8-9-26-20)30-12-10-29(11-13-30)15-19-22(31)32-21(27-19)18-7-3-5-16-4-1-2-6-17(16)18;/h1-9,14-15H,10-13H2,(H2,24,26,28);1H.
What are the key properties of 4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]-N'-pyrazin-2-ylpiperazine-1-carboximidamide;hydrochloride?
4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]-N'-pyrazin-2-ylpiperazine-1-carboximidamide;hydrochloride has a molecular weight of 463.93 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]-N'-pyrazin-2-ylpiperazine-1-carboximidamide;hydrochloride is sourced from PubChem (CID 70156501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).