N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide

C17H23FIN5O — CID 119120524

IUPACN'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
SMILESCc1noc(C)c1C/N=C(\N)N1CCN(c2ccc(F)cc2)CC1.I
InChIInChI=1S/C17H22FN5O.HI/c1-12-16(13(2)24-21-12)11-20-17(19)23-9-7-22(8-10-23)15-5-3-14(18)4-6-15;/h3-6H,7-11H2,1-2H3,(H2,19,20);1H
InChIKeyOXERHSJIVWYCKI-UHFFFAOYSA-N
MW459.31 g/mol
LogP2.69
Rot. Bonds3

About N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide

N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 119120524) has the molecular formula C17H23FIN5O and a molecular weight of 459.31 g/mol. Its IUPAC name is N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID119120524
Molecular FormulaC17H23FIN5O
Molecular Weight459.31 g/mol
Exact Mass459.09
IUPAC NameN'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
SMILESCc1noc(C)c1C/N=C(\N)N1CCN(c2ccc(F)cc2)CC1.I
InChIInChI=1S/C17H22FN5O.HI/c1-12-16(13(2)24-21-12)11-20-17(19)23-9-7-22(8-10-23)15-5-3-14(18)4-6-15;/h3-6H,7-11H2,1-2H3,(H2,19,20);1H
InChIKeyOXERHSJIVWYCKI-UHFFFAOYSA-N
XLogP2.69
TPSA70.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.31
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119120527
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(4-fluorophenyl)-N'-methylpiperazine-1-carboximidamide
CID 119130311
4-(4-fluorophenyl)-N'-[(2-methylpyrazol-3-yl)methyl]piperazine-1-carboximidamide
CID 111064796
4-(4-fluorophenyl)-N'-[(3-methyl-2-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111802431
N'-(2-chloroprop-2-enyl)-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 119147921
4-(4-fluorophenyl)-N'-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazine-1-carboximidamide
CID 111091252
4-(4-fluorophenyl)-N'-[(4-methyl-2-pyridinyl)methyl]piperazine-1-carboximidamide
CID 122096482
4-(4-fluorophenyl)-N'-[(4-hydroxyphenyl)methyl]piperazine-1-carboximidamide
CID 111042071
N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111065961
N'-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide
CID 111814916
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 7494471
N'-[[4-(dimethylamino)phenyl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide
CID 111033194

Frequently Asked Questions

What is the IUPAC name of N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide (CID 119120524) is N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide is Cc1noc(C)c1C/N=C(\N)N1CCN(c2ccc(F)cc2)CC1.I.
What is the InChIKey of N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is OXERHSJIVWYCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5O.HI/c1-12-16(13(2)24-21-12)11-20-17(19)23-9-7-22(8-10-23)15-5-3-14(18)4-6-15;/h3-6H,7-11H2,1-2H3,(H2,19,20);1H.
What are the key properties of N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide?
N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 459.31 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 119120524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).