N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide

C18H21IN6OS — CID 111809397

IUPACN'-[(2-phenyl-1,3-oxazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESI.N/C(=N\Cc1coc(-c2ccccc2)n1)N1CCN(c2nccs2)CC1
InChIInChI=1S/C18H20N6OS.HI/c19-17(23-7-9-24(10-8-23)18-20-6-11-26-18)21-12-15-13-25-16(22-15)14-4-2-1-3-5-14;/h1-6,11,13H,7-10,12H2,(H2,19,21);1H
InChIKeyACAIPNHVOQXDKZ-UHFFFAOYSA-N
MW496.38 g/mol
LogP3.05
Rot. Bonds4

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

N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111809397) has the molecular formula C18H21IN6OS and a molecular weight of 496.38 g/mol. Its IUPAC name is N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(2-phenyl-1,3-oxazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID111809397
Molecular FormulaC18H21IN6OS
Molecular Weight496.38 g/mol
Exact Mass496.05
IUPAC NameN'-[(2-phenyl-1,3-oxazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESI.N/C(=N\Cc1coc(-c2ccccc2)n1)N1CCN(c2nccs2)CC1
InChIInChI=1S/C18H20N6OS.HI/c19-17(23-7-9-24(10-8-23)18-20-6-11-26-18)21-12-15-13-25-16(22-15)14-4-2-1-3-5-14;/h1-6,11,13H,7-10,12H2,(H2,19,21);1H
InChIKeyACAIPNHVOQXDKZ-UHFFFAOYSA-N
XLogP3.05
TPSA83.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.38
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-(4-chlorophenyl)-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111809309
N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidine-1-carboximidamide
CID 111809380
N'-[(2,6-difluorophenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 75468898
N'-[(4-methylphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111026007
N'-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111600781
N'-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 110027054
4-(4-fluorophenyl)-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide
CID 111038418
N'-[(4-fluorophenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111025747
N'-[(2-prop-2-enoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111810199
N'-[(1-methylbenzimidazol-2-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111033452
N'-ethyl-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 62360283
N'-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111817449

Frequently Asked Questions

What is the IUPAC name of N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 111809397) is N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide is I.N/C(=N\Cc1coc(-c2ccccc2)n1)N1CCN(c2nccs2)CC1.
What is the InChIKey of N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is ACAIPNHVOQXDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6OS.HI/c19-17(23-7-9-24(10-8-23)18-20-6-11-26-18)21-12-15-13-25-16(22-15)14-4-2-1-3-5-14;/h1-6,11,13H,7-10,12H2,(H2,19,21);1H.
What are the key properties of N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide?
N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 496.38 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111809397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).