4-[[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]butanamide

C13H13ClFN5O4 — CID 139507073

IUPAC4-[[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]butanamide
SMILESNC(=O)CCCOc1nonc1/C(=N/c1ccc(F)c(Cl)c1)NO
InChIInChI=1S/C13H13ClFN5O4/c14-8-6-7(3-4-9(8)15)17-12(18-22)11-13(20-24-19-11)23-5-1-2-10(16)21/h3-4,6,22H,1-2,5H2,(H2,16,21)(H,17,18)
InChIKeyFEFSIAYUSMDVMQ-UHFFFAOYSA-N
MW357.73 g/mol
LogP1.56
Rot. Bonds7

About 4-[[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]butanamide

4-[[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]butanamide (PubChem CID 139507073) has the molecular formula C13H13ClFN5O4 and a molecular weight of 357.73 g/mol. Its IUPAC name is 4-[[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]butanamide.

Molecular Properties

Compound Name4-[[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]butanamide
PubChem CID139507073
Molecular FormulaC13H13ClFN5O4
Molecular Weight357.73 g/mol
Exact Mass357.06
IUPAC Name4-[[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]butanamide
SMILESNC(=O)CCCOc1nonc1/C(=N/c1ccc(F)c(Cl)c1)NO
InChIInChI=1S/C13H13ClFN5O4/c14-8-6-7(3-4-9(8)15)17-12(18-22)11-13(20-24-19-11)23-5-1-2-10(16)21/h3-4,6,22H,1-2,5H2,(H2,16,21)(H,17,18)
InChIKeyFEFSIAYUSMDVMQ-UHFFFAOYSA-N
XLogP1.56
TPSA135.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.73
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]butanamide?
The IUPAC name of 4-[[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]butanamide (CID 139507073) is 4-[[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]butanamide.
What is the SMILES notation for 4-[[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]butanamide?
The canonical SMILES for 4-[[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]butanamide is NC(=O)CCCOc1nonc1/C(=N/c1ccc(F)c(Cl)c1)NO.
What is the InChIKey of 4-[[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]butanamide?
The InChIKey is FEFSIAYUSMDVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN5O4/c14-8-6-7(3-4-9(8)15)17-12(18-22)11-13(20-24-19-11)23-5-1-2-10(16)21/h3-4,6,22H,1-2,5H2,(H2,16,21)(H,17,18).
What are the key properties of 4-[[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]butanamide?
4-[[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]butanamide has a molecular weight of 357.73 g/mol, XLogP of 1.56, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]butanamide is sourced from PubChem (CID 139507073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).