N'-(3-bromo-4-fluorophenyl)-4-[(2-methylsulfonyl-2-azaspiro[3.3]heptan-6-yl)amino]-1,2,5-oxadiazole-3-carboximidamide

C16H18BrFN6O3S — CID 146652669

IUPACN'-(3-bromo-4-fluorophenyl)-4-[(2-methylsulfonyl-2-azaspiro[3.3]heptan-6-yl)amino]-1,2,5-oxadiazole-3-carboximidamide
SMILESCS(=O)(=O)N1CC2(CC(Nc3nonc3/C(N)=N\c3ccc(F)c(Br)c3)C2)C1
InChIInChI=1S/C16H18BrFN6O3S/c1-28(25,26)24-7-16(8-24)5-10(6-16)21-15-13(22-27-23-15)14(19)20-9-2-3-12(18)11(17)4-9/h2-4,10H,5-8H2,1H3,(H2,19,20)(H,21,23)
InChIKeyNWOYYZXBXAMJFL-UHFFFAOYSA-N
MW473.33 g/mol
LogP1.84
Rot. Bonds5

About N'-(3-bromo-4-fluorophenyl)-4-[(2-methylsulfonyl-2-azaspiro[3.3]heptan-6-yl)amino]-1,2,5-oxadiazole-3-carboximidamide

N'-(3-bromo-4-fluorophenyl)-4-[(2-methylsulfonyl-2-azaspiro[3.3]heptan-6-yl)amino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 146652669) has the molecular formula C16H18BrFN6O3S and a molecular weight of 473.33 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-4-[(2-methylsulfonyl-2-azaspiro[3.3]heptan-6-yl)amino]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(3-bromo-4-fluorophenyl)-4-[(2-methylsulfonyl-2-azaspiro[3.3]heptan-6-yl)amino]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID146652669
Molecular FormulaC16H18BrFN6O3S
Molecular Weight473.33 g/mol
Exact Mass472.03
IUPAC NameN'-(3-bromo-4-fluorophenyl)-4-[(2-methylsulfonyl-2-azaspiro[3.3]heptan-6-yl)amino]-1,2,5-oxadiazole-3-carboximidamide
SMILESCS(=O)(=O)N1CC2(CC(Nc3nonc3/C(N)=N\c3ccc(F)c(Br)c3)C2)C1
InChIInChI=1S/C16H18BrFN6O3S/c1-28(25,26)24-7-16(8-24)5-10(6-16)21-15-13(22-27-23-15)14(19)20-9-2-3-12(18)11(17)4-9/h2-4,10H,5-8H2,1H3,(H2,19,20)(H,21,23)
InChIKeyNWOYYZXBXAMJFL-UHFFFAOYSA-N
XLogP1.84
TPSA126.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.33
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N'-(3-bromo-4-fluorophenyl)-4-[(2-methylsulfonyl-2-azaspiro[3.3]heptan-6-yl)amino]-1,2,5-oxadiazole-3-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-(3-bromo-4-fluorophenyl)-4-[(2-methylsulfonyl-2-azaspiro[3.3]heptan-6-yl)amino]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-(3-bromo-4-fluorophenyl)-4-[(2-methylsulfonyl-2-azaspiro[3.3]heptan-6-yl)amino]-1,2,5-oxadiazole-3-carboximidamide (CID 146652669) is N'-(3-bromo-4-fluorophenyl)-4-[(2-methylsulfonyl-2-azaspiro[3.3]heptan-6-yl)amino]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-(3-bromo-4-fluorophenyl)-4-[(2-methylsulfonyl-2-azaspiro[3.3]heptan-6-yl)amino]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-4-[(2-methylsulfonyl-2-azaspiro[3.3]heptan-6-yl)amino]-1,2,5-oxadiazole-3-carboximidamide is CS(=O)(=O)N1CC2(CC(Nc3nonc3/C(N)=N\c3ccc(F)c(Br)c3)C2)C1.
What is the InChIKey of N'-(3-bromo-4-fluorophenyl)-4-[(2-methylsulfonyl-2-azaspiro[3.3]heptan-6-yl)amino]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is NWOYYZXBXAMJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrFN6O3S/c1-28(25,26)24-7-16(8-24)5-10(6-16)21-15-13(22-27-23-15)14(19)20-9-2-3-12(18)11(17)4-9/h2-4,10H,5-8H2,1H3,(H2,19,20)(H,21,23).
What are the key properties of N'-(3-bromo-4-fluorophenyl)-4-[(2-methylsulfonyl-2-azaspiro[3.3]heptan-6-yl)amino]-1,2,5-oxadiazole-3-carboximidamide?
N'-(3-bromo-4-fluorophenyl)-4-[(2-methylsulfonyl-2-azaspiro[3.3]heptan-6-yl)amino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 473.33 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-bromo-4-fluorophenyl)-4-[(2-methylsulfonyl-2-azaspiro[3.3]heptan-6-yl)amino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 146652669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).