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

C17H10BrFN6O2 — CID 70642305

IUPACN-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-2-cyanobenzamide
SMILESN#Cc1ccccc1C(=O)Nc1nonc1/C(N)=N/c1ccc(F)c(Br)c1
InChIInChI=1S/C17H10BrFN6O2/c18-12-7-10(5-6-13(12)19)22-15(21)14-16(25-27-24-14)23-17(26)11-4-2-1-3-9(11)8-20/h1-7H,(H2,21,22)(H,23,25,26)
InChIKeyNIZXWOBBLHZUSC-UHFFFAOYSA-N
MW429.21 g/mol
LogP3.13
Rot. Bonds4

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

N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-2-cyanobenzamide (PubChem CID 70642305) has the molecular formula C17H10BrFN6O2 and a molecular weight of 429.21 g/mol. Its IUPAC name is N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-2-cyanobenzamide.

Molecular Properties

Compound NameN-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-2-cyanobenzamide
PubChem CID70642305
Molecular FormulaC17H10BrFN6O2
Molecular Weight429.21 g/mol
Exact Mass428.00
IUPAC NameN-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-2-cyanobenzamide
SMILESN#Cc1ccccc1C(=O)Nc1nonc1/C(N)=N/c1ccc(F)c(Br)c1
InChIInChI=1S/C17H10BrFN6O2/c18-12-7-10(5-6-13(12)19)22-15(21)14-16(25-27-24-14)23-17(26)11-4-2-1-3-9(11)8-20/h1-7H,(H2,21,22)(H,23,25,26)
InChIKeyNIZXWOBBLHZUSC-UHFFFAOYSA-N
XLogP3.13
TPSA130.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.21
LogP ≤ 53.13
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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Frequently Asked Questions

What is the IUPAC name of N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-2-cyanobenzamide?
The IUPAC name of N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-2-cyanobenzamide (CID 70642305) is N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-2-cyanobenzamide.
What is the SMILES notation for N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-2-cyanobenzamide?
The canonical SMILES for N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-2-cyanobenzamide is N#Cc1ccccc1C(=O)Nc1nonc1/C(N)=N/c1ccc(F)c(Br)c1.
What is the InChIKey of N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-2-cyanobenzamide?
The InChIKey is NIZXWOBBLHZUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrFN6O2/c18-12-7-10(5-6-13(12)19)22-15(21)14-16(25-27-24-14)23-17(26)11-4-2-1-3-9(11)8-20/h1-7H,(H2,21,22)(H,23,25,26).
What are the key properties of N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-2-cyanobenzamide?
N-[4-[N'-(3-bromo-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]-2-cyanobenzamide has a molecular weight of 429.21 g/mol, XLogP of 3.13, 4 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]-2-cyanobenzamide is sourced from PubChem (CID 70642305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).