N'-(3-bromo-4-fluorophenyl)-4-[(3-cyanophenyl)methylamino]-1,2,5-oxadiazole-3-carboximidamide

C17H12BrFN6O — CID 89304848

IUPACN'-(3-bromo-4-fluorophenyl)-4-[(3-cyanophenyl)methylamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESN#Cc1cccc(CNc2nonc2/C(N)=N/c2ccc(F)c(Br)c2)c1
InChIInChI=1S/C17H12BrFN6O/c18-13-7-12(4-5-14(13)19)23-16(21)15-17(25-26-24-15)22-9-11-3-1-2-10(6-11)8-20/h1-7H,9H2,(H2,21,23)(H,22,25)
InChIKeyMCVZEOVODWIZAF-UHFFFAOYSA-N
MW415.23 g/mol
LogP3.49
Rot. Bonds5

About N'-(3-bromo-4-fluorophenyl)-4-[(3-cyanophenyl)methylamino]-1,2,5-oxadiazole-3-carboximidamide

N'-(3-bromo-4-fluorophenyl)-4-[(3-cyanophenyl)methylamino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 89304848) has the molecular formula C17H12BrFN6O and a molecular weight of 415.23 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-4-[(3-cyanophenyl)methylamino]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(3-bromo-4-fluorophenyl)-4-[(3-cyanophenyl)methylamino]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID89304848
Molecular FormulaC17H12BrFN6O
Molecular Weight415.23 g/mol
Exact Mass414.02
IUPAC NameN'-(3-bromo-4-fluorophenyl)-4-[(3-cyanophenyl)methylamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESN#Cc1cccc(CNc2nonc2/C(N)=N/c2ccc(F)c(Br)c2)c1
InChIInChI=1S/C17H12BrFN6O/c18-13-7-12(4-5-14(13)19)23-16(21)15-17(25-26-24-15)22-9-11-3-1-2-10(6-11)8-20/h1-7H,9H2,(H2,21,23)(H,22,25)
InChIKeyMCVZEOVODWIZAF-UHFFFAOYSA-N
XLogP3.49
TPSA113.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.23
LogP ≤ 53.49
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)-4-[(3-cyanophenyl)methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 135424923
N'-(3-cyano-4-fluorophenyl)-4-[(3-cyanophenyl)methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 135510760
N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-2-cyanobenzamide
CID 70642305
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)-4-[2-(methanesulfonamido)ethylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 66615469
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-methyl-3-phenylpropanamide
CID 70642561
N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-2-(3-methoxyphenoxy)acetamide
CID 122643140
N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(4-fluorophenyl)propanamide
CID 70642681
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]naphthalene-2-carboxamide
CID 134214846
3-[[[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]methyl]-N-propan-2-ylazetidine-1-carboxamide
CID 174194195

Frequently Asked Questions

What is the IUPAC name of N'-(3-bromo-4-fluorophenyl)-4-[(3-cyanophenyl)methylamino]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-(3-bromo-4-fluorophenyl)-4-[(3-cyanophenyl)methylamino]-1,2,5-oxadiazole-3-carboximidamide (CID 89304848) is N'-(3-bromo-4-fluorophenyl)-4-[(3-cyanophenyl)methylamino]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-(3-bromo-4-fluorophenyl)-4-[(3-cyanophenyl)methylamino]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-4-[(3-cyanophenyl)methylamino]-1,2,5-oxadiazole-3-carboximidamide is N#Cc1cccc(CNc2nonc2/C(N)=N/c2ccc(F)c(Br)c2)c1.
What is the InChIKey of N'-(3-bromo-4-fluorophenyl)-4-[(3-cyanophenyl)methylamino]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is MCVZEOVODWIZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrFN6O/c18-13-7-12(4-5-14(13)19)23-16(21)15-17(25-26-24-15)22-9-11-3-1-2-10(6-11)8-20/h1-7H,9H2,(H2,21,23)(H,22,25).
What are the key properties of N'-(3-bromo-4-fluorophenyl)-4-[(3-cyanophenyl)methylamino]-1,2,5-oxadiazole-3-carboximidamide?
N'-(3-bromo-4-fluorophenyl)-4-[(3-cyanophenyl)methylamino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 415.23 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-bromo-4-fluorophenyl)-4-[(3-cyanophenyl)methylamino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 89304848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).