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

C21H24IN5O3 — CID 119130370

IUPAC4-(furan-2-carbonyl)-N'-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1cc(-c2ccccc2)no1)N1CCN(C(=O)c2ccco2)CC1.I
InChIInChI=1S/C21H23N5O3.HI/c1-22-21(23-15-17-14-18(24-29-17)16-6-3-2-4-7-16)26-11-9-25(10-12-26)20(27)19-8-5-13-28-19;/h2-8,13-14H,9-12,15H2,1H3,(H,22,23);1H
InChIKeyXGJLAVXCOVDLLJ-UHFFFAOYSA-N
MW521.36 g/mol
LogP3.09
Rot. Bonds4

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

4-(furan-2-carbonyl)-N'-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 119130370) has the molecular formula C21H24IN5O3 and a molecular weight of 521.36 g/mol. Its IUPAC name is 4-(furan-2-carbonyl)-N'-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(furan-2-carbonyl)-N'-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID119130370
Molecular FormulaC21H24IN5O3
Molecular Weight521.36 g/mol
Exact Mass521.09
IUPAC Name4-(furan-2-carbonyl)-N'-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1cc(-c2ccccc2)no1)N1CCN(C(=O)c2ccco2)CC1.I
InChIInChI=1S/C21H23N5O3.HI/c1-22-21(23-15-17-14-18(24-29-17)16-6-3-2-4-7-16)26-11-9-25(10-12-26)20(27)19-8-5-13-28-19;/h2-8,13-14H,9-12,15H2,1H3,(H,22,23);1H
InChIKeyXGJLAVXCOVDLLJ-UHFFFAOYSA-N
XLogP3.09
TPSA87.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.36
LogP ≤ 53.09
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-(furan-2-carbonyl)-N'-methyl-N-[(5-phenylfuran-2-yl)methyl]piperazine-1-carboximidamide
CID 119130357
N-[(5-bromothiophen-2-yl)methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111167920
N-(2,3-dihydro-1H-inden-5-ylmethyl)-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111166772
4-(furan-2-carbonyl)-N-[(3-methoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111168092
N',3-dimethyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-1-carboximidamide
CID 119130050
4-(furan-2-carbonyl)-N-[2-(furan-2-yl)ethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111168514
2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-methylacetamide
CID 119130465
N-[2-[benzyl(methyl)amino]ethyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111167108
4-(furan-2-carbonyl)-N'-methyl-N-(naphthalen-1-ylmethyl)piperazine-1-carboximidamide
CID 111167773
methyl 3-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]-2-methylpropanoate;hydroiodide
CID 111167646
4-(furan-2-carbonyl)-N'-methyl-N-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111166990
N-butyl-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111166854

Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-carbonyl)-N'-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(furan-2-carbonyl)-N'-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperazine-1-carboximidamide;hydroiodide (CID 119130370) is 4-(furan-2-carbonyl)-N'-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(furan-2-carbonyl)-N'-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(furan-2-carbonyl)-N'-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1cc(-c2ccccc2)no1)N1CCN(C(=O)c2ccco2)CC1.I.
What is the InChIKey of 4-(furan-2-carbonyl)-N'-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is XGJLAVXCOVDLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3.HI/c1-22-21(23-15-17-14-18(24-29-17)16-6-3-2-4-7-16)26-11-9-25(10-12-26)20(27)19-8-5-13-28-19;/h2-8,13-14H,9-12,15H2,1H3,(H,22,23);1H.
What are the key properties of 4-(furan-2-carbonyl)-N'-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
4-(furan-2-carbonyl)-N'-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 521.36 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-carbonyl)-N'-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 119130370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).