N-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide

C23H26FN5O3 — CID 111168361

IUPACN-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCc1coc(-c2ccc(F)cc2)n1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C23H26FN5O3/c1-2-25-23(29-13-11-28(12-14-29)22(30)20-4-3-15-31-20)26-10-9-19-16-32-21(27-19)17-5-7-18(24)8-6-17/h3-8,15-16H,2,9-14H2,1H3,(H,25,26)
InChIKeyMCJCJILBQWAPTR-UHFFFAOYSA-N
MW439.49 g/mol
LogP3.04
Rot. Bonds6

About N-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide

N-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide (PubChem CID 111168361) has the molecular formula C23H26FN5O3 and a molecular weight of 439.49 g/mol. Its IUPAC name is N-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide
PubChem CID111168361
Molecular FormulaC23H26FN5O3
Molecular Weight439.49 g/mol
Exact Mass439.20
IUPAC NameN-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCc1coc(-c2ccc(F)cc2)n1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C23H26FN5O3/c1-2-25-23(29-13-11-28(12-14-29)22(30)20-4-3-15-31-20)26-10-9-19-16-32-21(27-19)17-5-7-18(24)8-6-17/h3-8,15-16H,2,9-14H2,1H3,(H,25,26)
InChIKeyMCJCJILBQWAPTR-UHFFFAOYSA-N
XLogP3.04
TPSA87.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 53.04
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

N-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376859
N-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3,5-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111154302
N-ethyl-4-(furan-2-carbonyl)-N'-(2-pyridin-3-ylethyl)piperazine-1-carboximidamide
CID 111167753
N-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111732923
N-ethyl-4-(furan-2-carbonyl)-N'-(3-phenylpropyl)piperazine-1-carboximidamide
CID 111166833
N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide
CID 111168585
N-ethyl-4-(furan-2-carbonyl)-N'-(2-naphthalen-1-ylethyl)piperazine-1-carboximidamide
CID 111168209
N-ethyl-4-(furan-2-carbonyl)-N'-pentylpiperazine-1-carboximidamide
CID 111166041
N-ethyl-4-(furan-2-carbonyl)-N'-(2-pyrazol-1-ylethyl)piperazine-1-carboximidamide
CID 111167297
N-ethyl-4-(furan-2-carbonyl)-N'-[2-(3-methoxyphenyl)ethyl]piperazine-1-carboximidamide
CID 111166181
N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111168584
N-ethyl-4-(furan-2-carbonyl)-N'-[2-(3-hydroxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111166424

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide (CID 111168361) is N-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide is CCN/C(=N\CCc1coc(-c2ccc(F)cc2)n1)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of N-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide?
The InChIKey is MCJCJILBQWAPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O3/c1-2-25-23(29-13-11-28(12-14-29)22(30)20-4-3-15-31-20)26-10-9-19-16-32-21(27-19)17-5-7-18(24)8-6-17/h3-8,15-16H,2,9-14H2,1H3,(H,25,26).
What are the key properties of N-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide?
N-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide has a molecular weight of 439.49 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111168361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).