N'-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide

C20H20ClFN6O — CID 111814916

IUPACN'-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide
SMILESN/C(=N\Cc1nc(-c2ccc(Cl)cc2)no1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H20ClFN6O/c21-15-3-1-14(2-4-15)19-25-18(29-26-19)13-24-20(23)28-11-9-27(10-12-28)17-7-5-16(22)6-8-17/h1-8H,9-13H2,(H2,23,24)
InChIKeyXCGDCCFZWRICPZ-UHFFFAOYSA-N
MW414.87 g/mol
LogP3.17
Rot. Bonds4

About N'-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide

N'-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide (PubChem CID 111814916) has the molecular formula C20H20ClFN6O and a molecular weight of 414.87 g/mol. Its IUPAC name is N'-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide
PubChem CID111814916
Molecular FormulaC20H20ClFN6O
Molecular Weight414.87 g/mol
Exact Mass414.14
IUPAC NameN'-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide
SMILESN/C(=N\Cc1nc(-c2ccc(Cl)cc2)no1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H20ClFN6O/c21-15-3-1-14(2-4-15)19-25-18(29-26-19)13-24-20(23)28-11-9-27(10-12-28)17-7-5-16(22)6-8-17/h1-8H,9-13H2,(H2,23,24)
InChIKeyXCGDCCFZWRICPZ-UHFFFAOYSA-N
XLogP3.17
TPSA83.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.87
LogP ≤ 53.17
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'}

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Related Compounds

3-(4-chlorophenyl)-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
CID 87015572
[4-(4-chlorophenyl)piperazin-1-yl]-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methanone
CID 42536958
4-(4-fluorophenyl)-N'-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazine-1-carboximidamide
CID 111091252
N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 119120524
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 100764370
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 51536854
4-(4-chlorophenyl)-N'-(1H-pyrazol-5-ylmethyl)piperazine-1-carboximidamide
CID 111070192
4-(4-chlorophenyl)-N'-(furan-3-ylmethyl)piperazine-1-carboximidamide
CID 119118862
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 71821703
4-(4-fluorophenyl)-N'-[(2-methylpyrazol-3-yl)methyl]piperazine-1-carboximidamide
CID 111064796
4-(4-fluorophenyl)-N'-[(4-hydroxyphenyl)methyl]piperazine-1-carboximidamide
CID 111042071
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one
CID 9255728

Frequently Asked Questions

What is the IUPAC name of N'-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide?
The IUPAC name of N'-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide (CID 111814916) is N'-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide?
The canonical SMILES for N'-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide is N/C(=N\Cc1nc(-c2ccc(Cl)cc2)no1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of N'-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide?
The InChIKey is XCGDCCFZWRICPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN6O/c21-15-3-1-14(2-4-15)19-25-18(29-26-19)13-24-20(23)28-11-9-27(10-12-28)17-7-5-16(22)6-8-17/h1-8H,9-13H2,(H2,23,24).
What are the key properties of N'-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide?
N'-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide has a molecular weight of 414.87 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111814916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).