N'-(3-chloro-4-fluorophenyl)-4-[(3-morpholin-4-ylpropylsulfonylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide

C17H22ClFN6O4S — CID 89342805

IUPACN'-(3-chloro-4-fluorophenyl)-4-[(3-morpholin-4-ylpropylsulfonylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide
SMILESN/C(=N\c1ccc(F)c(Cl)c1)c1nonc1CNS(=O)(=O)CCCN1CCOCC1
InChIInChI=1S/C17H22ClFN6O4S/c18-13-10-12(2-3-14(13)19)22-17(20)16-15(23-29-24-16)11-21-30(26,27)9-1-4-25-5-7-28-8-6-25/h2-3,10,21H,1,4-9,11H2,(H2,20,22)
InChIKeyXCXZVFPVSHQBGH-UHFFFAOYSA-N
MW460.92 g/mol
LogP1.04
Rot. Bonds9

About N'-(3-chloro-4-fluorophenyl)-4-[(3-morpholin-4-ylpropylsulfonylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide

N'-(3-chloro-4-fluorophenyl)-4-[(3-morpholin-4-ylpropylsulfonylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 89342805) has the molecular formula C17H22ClFN6O4S and a molecular weight of 460.92 g/mol. Its IUPAC name is N'-(3-chloro-4-fluorophenyl)-4-[(3-morpholin-4-ylpropylsulfonylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(3-chloro-4-fluorophenyl)-4-[(3-morpholin-4-ylpropylsulfonylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID89342805
Molecular FormulaC17H22ClFN6O4S
Molecular Weight460.92 g/mol
Exact Mass460.11
IUPAC NameN'-(3-chloro-4-fluorophenyl)-4-[(3-morpholin-4-ylpropylsulfonylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide
SMILESN/C(=N\c1ccc(F)c(Cl)c1)c1nonc1CNS(=O)(=O)CCCN1CCOCC1
InChIInChI=1S/C17H22ClFN6O4S/c18-13-10-12(2-3-14(13)19)22-17(20)16-15(23-29-24-16)11-21-30(26,27)9-1-4-25-5-7-28-8-6-25/h2-3,10,21H,1,4-9,11H2,(H2,20,22)
InChIKeyXCXZVFPVSHQBGH-UHFFFAOYSA-N
XLogP1.04
TPSA135.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.92
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-chloro-4-fluorophenyl)-4-[(2-hydroxyethylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide
CID 89342628
N'-(3-chloro-4-fluorophenyl)-4-[[(2-methyl-2-piperidin-1-ylpropyl)amino]methyl]-1,2,5-oxadiazole-3-carboximidamide
CID 89342375
N'-(3-chloro-4-fluorophenyl)-4-[2-(4-methylsulfonylphenyl)ethyl]-1,2,5-oxadiazole-3-carboximidamide
CID 89342303
N'-(3-chloro-4-fluorophenyl)-4-[[[(1S)-1-phenylethyl]amino]methyl]-1,2,5-oxadiazole-3-carboximidamide
CID 89342234
N'-(3-chloro-4-fluorophenyl)-4-(tetrazol-1-ylmethyl)-1,2,5-oxadiazole-3-carboximidamide
CID 89342612
N'-(3-chloro-4-fluorophenyl)-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,5-oxadiazole-3-carboximidamide
CID 89342625
[N'-[[4-[N'-[4-fluoro-3-(iodomethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]methyl]-N-(2-morpholin-4-ylethyl)carbamimidoyl]urea
CID 89342701
2-amino-N'-(3-chloro-4-fluorophenyl)-4-methoxy-5-(3-morpholin-4-ylpropoxy)benzenecarboximidamide
CID 46179602
[[N-(3-chloro-4-fluorophenyl)-C-[4-[[5-(morpholin-4-ylmethyl)tetrazol-1-yl]methyl]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate
CID 87869227
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(3-morpholin-4-ylpropylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 156692745
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[[2-(2-oxopyrrolidin-1-yl)ethylamino]methyl]-1,2,5-oxadiazole-3-carboximidamide
CID 135693453
4-[2-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]ethylsulfinyl]-N'-(3-chloro-4-fluorophenyl)-1,2,5-oxadiazole-3-carboximidamide
CID 139521175

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-4-fluorophenyl)-4-[(3-morpholin-4-ylpropylsulfonylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-(3-chloro-4-fluorophenyl)-4-[(3-morpholin-4-ylpropylsulfonylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide (CID 89342805) is N'-(3-chloro-4-fluorophenyl)-4-[(3-morpholin-4-ylpropylsulfonylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-(3-chloro-4-fluorophenyl)-4-[(3-morpholin-4-ylpropylsulfonylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-(3-chloro-4-fluorophenyl)-4-[(3-morpholin-4-ylpropylsulfonylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide is N/C(=N\c1ccc(F)c(Cl)c1)c1nonc1CNS(=O)(=O)CCCN1CCOCC1.
What is the InChIKey of N'-(3-chloro-4-fluorophenyl)-4-[(3-morpholin-4-ylpropylsulfonylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is XCXZVFPVSHQBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClFN6O4S/c18-13-10-12(2-3-14(13)19)22-17(20)16-15(23-29-24-16)11-21-30(26,27)9-1-4-25-5-7-28-8-6-25/h2-3,10,21H,1,4-9,11H2,(H2,20,22).
What are the key properties of N'-(3-chloro-4-fluorophenyl)-4-[(3-morpholin-4-ylpropylsulfonylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide?
N'-(3-chloro-4-fluorophenyl)-4-[(3-morpholin-4-ylpropylsulfonylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 460.92 g/mol, XLogP of 1.04, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-4-fluorophenyl)-4-[(3-morpholin-4-ylpropylsulfonylamino)methyl]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 89342805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).