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

C19H20ClN5O2 — CID 70159076

IUPAC4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperazine-1-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)N1CCN(C=C2N=C(c3cccc4ccccc34)OC2=O)CC1
InChIInChI=1S/C19H19N5O2.ClH/c20-19(21)24-10-8-23(9-11-24)12-16-18(25)26-17(22-16)15-7-3-5-13-4-1-2-6-14(13)15;/h1-7,12H,8-11H2,(H3,20,21);1H
InChIKeyOYVJQXXLONGUFZ-UHFFFAOYSA-N
MW385.86 g/mol
LogP1.92
Rot. Bonds2

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

4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperazine-1-carboximidamide;hydrochloride (PubChem CID 70159076) has the molecular formula C19H20ClN5O2 and a molecular weight of 385.86 g/mol. Its IUPAC name is 4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperazine-1-carboximidamide;hydrochloride.

Molecular Properties

Compound Name4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperazine-1-carboximidamide;hydrochloride
PubChem CID70159076
Molecular FormulaC19H20ClN5O2
Molecular Weight385.86 g/mol
Exact Mass385.13
IUPAC Name4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperazine-1-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)N1CCN(C=C2N=C(c3cccc4ccccc34)OC2=O)CC1
InChIInChI=1S/C19H19N5O2.ClH/c20-19(21)24-10-8-23(9-11-24)12-16-18(25)26-17(22-16)15-7-3-5-13-4-1-2-6-14(13)15;/h1-7,12H,8-11H2,(H3,20,21);1H
InChIKeyOYVJQXXLONGUFZ-UHFFFAOYSA-N
XLogP1.92
TPSA95.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.86
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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]-N'-(2-propan-2-ylphenyl)piperazine-1-carboximidamide
CID 70157833
4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]-N'-pyrazin-2-ylpiperazine-1-carboximidamide;hydrochloride
CID 70156501
N'-(3-methoxyphenyl)-4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperazine-1-carboximidamide
CID 54487272
N'-(4-cyclohexylphenyl)-4-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperazine-1-carboximidamide;hydrochloride
CID 22629476
2-naphthalen-1-yl-4-[[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]methylidene]-1,3-oxazol-5-one
CID 54128564
(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-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]-N'-(4-phenylmethoxyphenyl)piperazine-1-carboximidamide
CID 22629278
(4E)-2-naphthalen-1-yl-4-[(4-quinolin-8-ylsulfonylpiperazin-1-yl)methylidene]-1,3-oxazol-5-one
CID 22629324
1-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]-N-phenylpiperidine-4-carboxamide
CID 54397574
N-[[1-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperidin-4-yl]carbamoyl]benzamide
CID 70155605
4-[[2-(4-fluoronaphthalen-1-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]piperazine-1-carboxylic acid
CID 70256445

Frequently Asked Questions

What is the IUPAC name of 4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperazine-1-carboximidamide;hydrochloride?
The IUPAC name of 4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperazine-1-carboximidamide;hydrochloride (CID 70159076) is 4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperazine-1-carboximidamide;hydrochloride.
What is the SMILES notation for 4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperazine-1-carboximidamide;hydrochloride?
The canonical SMILES for 4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperazine-1-carboximidamide;hydrochloride is Cl.[H]/N=C(\N)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]piperazine-1-carboximidamide;hydrochloride?
The InChIKey is OYVJQXXLONGUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2.ClH/c20-19(21)24-10-8-23(9-11-24)12-16-18(25)26-17(22-16)15-7-3-5-13-4-1-2-6-14(13)15;/h1-7,12H,8-11H2,(H3,20,21);1H.
What are the key properties of 4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperazine-1-carboximidamide;hydrochloride?
4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperazine-1-carboximidamide;hydrochloride has a molecular weight of 385.86 g/mol, XLogP of 1.92, 2 rotatable bonds, 2 hydrogen bond donors, and 5 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]piperazine-1-carboximidamide;hydrochloride is sourced from PubChem (CID 70159076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).