N'-(2-chlorophenyl)-4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperazine-1-carboximidamide

C25H22ClN5O2 — CID 54070928

IUPACN'-(2-chlorophenyl)-4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperazine-1-carboximidamide
SMILESN/C(=N\c1ccccc1Cl)N1CCN(C=C2N=C(c3cccc4ccccc34)OC2=O)CC1
InChIInChI=1S/C25H22ClN5O2/c26-20-10-3-4-11-21(20)29-25(27)31-14-12-30(13-15-31)16-22-24(32)33-23(28-22)19-9-5-7-17-6-1-2-8-18(17)19/h1-11,16H,12-15H2,(H2,27,29)
InChIKeyMGJNTHCSNSSQRC-UHFFFAOYSA-N
MW459.94 g/mol
LogP3.90
Rot. Bonds3

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

N'-(2-chlorophenyl)-4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperazine-1-carboximidamide (PubChem CID 54070928) has the molecular formula C25H22ClN5O2 and a molecular weight of 459.94 g/mol. Its IUPAC name is N'-(2-chlorophenyl)-4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-(2-chlorophenyl)-4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperazine-1-carboximidamide
PubChem CID54070928
Molecular FormulaC25H22ClN5O2
Molecular Weight459.94 g/mol
Exact Mass459.15
IUPAC NameN'-(2-chlorophenyl)-4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperazine-1-carboximidamide
SMILESN/C(=N\c1ccccc1Cl)N1CCN(C=C2N=C(c3cccc4ccccc34)OC2=O)CC1
InChIInChI=1S/C25H22ClN5O2/c26-20-10-3-4-11-21(20)29-25(27)31-14-12-30(13-15-31)16-22-24(32)33-23(28-22)19-9-5-7-17-6-1-2-8-18(17)19/h1-11,16H,12-15H2,(H2,27,29)
InChIKeyMGJNTHCSNSSQRC-UHFFFAOYSA-N
XLogP3.90
TPSA83.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.94
LogP ≤ 53.90
H-Bond Donors ≤ 51
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

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
4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperazine-1-carboximidamide;hydrochloride
CID 70159076
N'-(3-methoxyphenyl)-4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperazine-1-carboximidamide
CID 54487272
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
2-naphthalen-1-yl-4-[[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]methylidene]-1,3-oxazol-5-one
CID 54128564
4-[(Z)-[5-oxo-2-[2-(trifluoromethyl)phenyl]-1,3-oxazol-4-ylidene]methyl]-N'-phenylpiperazine-1-carboximidamide
CID 22629509
(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
(4E)-2-naphthalen-1-yl-4-[(4-quinolin-8-ylsulfonylpiperazin-1-yl)methylidene]-1,3-oxazol-5-one
CID 22629324
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 N'-(2-chlorophenyl)-4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperazine-1-carboximidamide?
The IUPAC name of N'-(2-chlorophenyl)-4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperazine-1-carboximidamide (CID 54070928) is N'-(2-chlorophenyl)-4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for N'-(2-chlorophenyl)-4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperazine-1-carboximidamide?
The canonical SMILES for N'-(2-chlorophenyl)-4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperazine-1-carboximidamide is N/C(=N\c1ccccc1Cl)N1CCN(C=C2N=C(c3cccc4ccccc34)OC2=O)CC1.
What is the InChIKey of N'-(2-chlorophenyl)-4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperazine-1-carboximidamide?
The InChIKey is MGJNTHCSNSSQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O2/c26-20-10-3-4-11-21(20)29-25(27)31-14-12-30(13-15-31)16-22-24(32)33-23(28-22)19-9-5-7-17-6-1-2-8-18(17)19/h1-11,16H,12-15H2,(H2,27,29).
What are the key properties of N'-(2-chlorophenyl)-4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperazine-1-carboximidamide?
N'-(2-chlorophenyl)-4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperazine-1-carboximidamide has a molecular weight of 459.94 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-chlorophenyl)-4-[(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 54070928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).