N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-1-ethylpiperidine-3-carboxamide

C17H20BrFN6O2 — CID 70642479

IUPACN-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-1-ethylpiperidine-3-carboxamide
SMILESCCN1CCCC(C(=O)Nc2nonc2/C(N)=N/c2ccc(F)c(Br)c2)C1
InChIInChI=1S/C17H20BrFN6O2/c1-2-25-7-3-4-10(9-25)17(26)22-16-14(23-27-24-16)15(20)21-11-5-6-13(19)12(18)8-11/h5-6,8,10H,2-4,7,9H2,1H3,(H2,20,21)(H,22,24,26)
InChIKeyVCGISEKSRGUNAO-UHFFFAOYSA-N
MW439.29 g/mol
LogP2.68
Rot. Bonds5

About N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-1-ethylpiperidine-3-carboxamide

N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-1-ethylpiperidine-3-carboxamide (PubChem CID 70642479) has the molecular formula C17H20BrFN6O2 and a molecular weight of 439.29 g/mol. Its IUPAC name is N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-1-ethylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-1-ethylpiperidine-3-carboxamide
PubChem CID70642479
Molecular FormulaC17H20BrFN6O2
Molecular Weight439.29 g/mol
Exact Mass438.08
IUPAC NameN-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-1-ethylpiperidine-3-carboxamide
SMILESCCN1CCCC(C(=O)Nc2nonc2/C(N)=N/c2ccc(F)c(Br)c2)C1
InChIInChI=1S/C17H20BrFN6O2/c1-2-25-7-3-4-10(9-25)17(26)22-16-14(23-27-24-16)15(20)21-11-5-6-13(19)12(18)8-11/h5-6,8,10H,2-4,7,9H2,1H3,(H2,20,21)(H,22,24,26)
InChIKeyVCGISEKSRGUNAO-UHFFFAOYSA-N
XLogP2.68
TPSA109.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.29
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(3-bromo-4-fluorophenyl)-C-[4-[(1-ethylpiperidine-4-carbonyl)amino]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate
CID 87399717
N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-4-(morpholin-4-ylmethyl)benzamide
CID 70642648
N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-4-phenylbenzamide
CID 70642311
N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(3-methylphenyl)propanamide
CID 70642619
N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-2-(3-methoxyphenoxy)acetamide
CID 122643140
N'-(3-bromo-4-fluorophenyl)-4-[2-(methanesulfonamido)ethylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 66615469
N'-(3-bromo-4-fluorophenyl)-4-[(2-methylsulfonyl-2-azaspiro[3.3]heptan-6-yl)amino]-1,2,5-oxadiazole-3-carboximidamide
CID 146652669
N-[N'-[3-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]carbamimidoyl]cyclobutanecarboxamide
CID 146427677
N'-(3-bromo-4-fluorophenyl)-4-[(N'-cyclohexylcarbamimidoyl)amino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137280149
N'-(3-bromo-4-fluorophenyl)-4-[[3-[2-(sulfamoylamino)ethyl]cyclohexyl]methylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 156675046
N'-(3-bromo-4-fluorophenyl)-4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 137419586
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(3S)-1-sulfamoylpiperidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 149226252

Frequently Asked Questions

What is the IUPAC name of N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-1-ethylpiperidine-3-carboxamide?
The IUPAC name of N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-1-ethylpiperidine-3-carboxamide (CID 70642479) is N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-1-ethylpiperidine-3-carboxamide.
What is the SMILES notation for N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-1-ethylpiperidine-3-carboxamide?
The canonical SMILES for N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-1-ethylpiperidine-3-carboxamide is CCN1CCCC(C(=O)Nc2nonc2/C(N)=N/c2ccc(F)c(Br)c2)C1.
What is the InChIKey of N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-1-ethylpiperidine-3-carboxamide?
The InChIKey is VCGISEKSRGUNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrFN6O2/c1-2-25-7-3-4-10(9-25)17(26)22-16-14(23-27-24-16)15(20)21-11-5-6-13(19)12(18)8-11/h5-6,8,10H,2-4,7,9H2,1H3,(H2,20,21)(H,22,24,26).
What are the key properties of N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-1-ethylpiperidine-3-carboxamide?
N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-1-ethylpiperidine-3-carboxamide has a molecular weight of 439.29 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-1-ethylpiperidine-3-carboxamide is sourced from PubChem (CID 70642479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).