N'-(3-chloro-4-fluorophenyl)-4-[[[(1S)-1-phenylethyl]amino]methyl]-1,2,5-oxadiazole-3-carboximidamide

C18H17ClFN5O — CID 89342234

IUPACN'-(3-chloro-4-fluorophenyl)-4-[[[(1S)-1-phenylethyl]amino]methyl]-1,2,5-oxadiazole-3-carboximidamide
SMILESC[C@H](NCc1nonc1/C(N)=N/c1ccc(F)c(Cl)c1)c1ccccc1
InChIInChI=1S/C18H17ClFN5O/c1-11(12-5-3-2-4-6-12)22-10-16-17(25-26-24-16)18(21)23-13-7-8-15(20)14(19)9-13/h2-9,11,22H,10H2,1H3,(H2,21,23)/t11-/m0/s1
InChIKeyJHWHWYBAEVIPJF-NSHDSACASA-N
MW373.82 g/mol
LogP3.75
Rot. Bonds6

About N'-(3-chloro-4-fluorophenyl)-4-[[[(1S)-1-phenylethyl]amino]methyl]-1,2,5-oxadiazole-3-carboximidamide

N'-(3-chloro-4-fluorophenyl)-4-[[[(1S)-1-phenylethyl]amino]methyl]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 89342234) has the molecular formula C18H17ClFN5O and a molecular weight of 373.82 g/mol. Its IUPAC name is N'-(3-chloro-4-fluorophenyl)-4-[[[(1S)-1-phenylethyl]amino]methyl]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(3-chloro-4-fluorophenyl)-4-[[[(1S)-1-phenylethyl]amino]methyl]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID89342234
Molecular FormulaC18H17ClFN5O
Molecular Weight373.82 g/mol
Exact Mass373.11
IUPAC NameN'-(3-chloro-4-fluorophenyl)-4-[[[(1S)-1-phenylethyl]amino]methyl]-1,2,5-oxadiazole-3-carboximidamide
SMILESC[C@H](NCc1nonc1/C(N)=N/c1ccc(F)c(Cl)c1)c1ccccc1
InChIInChI=1S/C18H17ClFN5O/c1-11(12-5-3-2-4-6-12)22-10-16-17(25-26-24-16)18(21)23-13-7-8-15(20)14(19)9-13/h2-9,11,22H,10H2,1H3,(H2,21,23)/t11-/m0/s1
InChIKeyJHWHWYBAEVIPJF-NSHDSACASA-N
XLogP3.75
TPSA89.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.82
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N'-(3-chloro-4-fluorophenyl)-4-[[[(1S)-1-phenylethyl]amino]methyl]-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

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-(tetrazol-1-ylmethyl)-1,2,5-oxadiazole-3-carboximidamide
CID 89342612
4-(1-aminopropan-2-yloxy)-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 139507149
N-benzyl-1-(3-chloro-4-fluorophenyl)ethanamine
CID 43200174
[[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-(3-chloro-4-fluorophenyl)carbonimidoyl]amino] acetate
CID 11977608
4-[2-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]ethylsulfinyl]-N'-(3-chloro-4-fluorophenyl)-1,2,5-oxadiazole-3-carboximidamide
CID 139521175
(1S)-N-[(4-chloro-3-fluorophenyl)methyl]-1-phenylethanamine
CID 78950457
methyl (2R)-2-amino-3-[[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propanoate;hydrochloride
CID 137359768
(1R)-N-[(3-chloro-4-fluorophenyl)methyl]-1-pyridin-4-ylethanamine
CID 81405552
[[N-(3-chloro-4-fluorophenyl)-C-[4-[(oxolan-2-ylmethylamino)methyl]-1,2,5-oxadiazol-3-yl]carbonimidoyl]amino] 2,2,2-trifluoroacetate
CID 87869289
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[2-(methanesulfinamido)ethylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide
CID 145335270

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-4-fluorophenyl)-4-[[[(1S)-1-phenylethyl]amino]methyl]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-(3-chloro-4-fluorophenyl)-4-[[[(1S)-1-phenylethyl]amino]methyl]-1,2,5-oxadiazole-3-carboximidamide (CID 89342234) is N'-(3-chloro-4-fluorophenyl)-4-[[[(1S)-1-phenylethyl]amino]methyl]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-(3-chloro-4-fluorophenyl)-4-[[[(1S)-1-phenylethyl]amino]methyl]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-(3-chloro-4-fluorophenyl)-4-[[[(1S)-1-phenylethyl]amino]methyl]-1,2,5-oxadiazole-3-carboximidamide is C[C@H](NCc1nonc1/C(N)=N/c1ccc(F)c(Cl)c1)c1ccccc1.
What is the InChIKey of N'-(3-chloro-4-fluorophenyl)-4-[[[(1S)-1-phenylethyl]amino]methyl]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is JHWHWYBAEVIPJF-NSHDSACASA-N. The full InChI is InChI=1S/C18H17ClFN5O/c1-11(12-5-3-2-4-6-12)22-10-16-17(25-26-24-16)18(21)23-13-7-8-15(20)14(19)9-13/h2-9,11,22H,10H2,1H3,(H2,21,23)/t11-/m0/s1.
What are the key properties of N'-(3-chloro-4-fluorophenyl)-4-[[[(1S)-1-phenylethyl]amino]methyl]-1,2,5-oxadiazole-3-carboximidamide?
N'-(3-chloro-4-fluorophenyl)-4-[[[(1S)-1-phenylethyl]amino]methyl]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 373.82 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-4-fluorophenyl)-4-[[[(1S)-1-phenylethyl]amino]methyl]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 89342234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).