3-[4-(4-aminobutyl)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one

C14H13ClFN5O3 — CID 59148357

IUPAC3-[4-(4-aminobutyl)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one
SMILESNCCCCc1nonc1-c1noc(=O)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H13ClFN5O3/c15-9-7-8(4-5-10(9)16)21-13(20-23-14(21)22)12-11(18-24-19-12)3-1-2-6-17/h4-5,7H,1-3,6,17H2
InChIKeyZBIKXGLKHIZDSA-UHFFFAOYSA-N
MW353.74 g/mol
LogP1.95
Rot. Bonds6

About 3-[4-(4-aminobutyl)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one

3-[4-(4-aminobutyl)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one (PubChem CID 59148357) has the molecular formula C14H13ClFN5O3 and a molecular weight of 353.74 g/mol. Its IUPAC name is 3-[4-(4-aminobutyl)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[4-(4-aminobutyl)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one
PubChem CID59148357
Molecular FormulaC14H13ClFN5O3
Molecular Weight353.74 g/mol
Exact Mass353.07
IUPAC Name3-[4-(4-aminobutyl)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one
SMILESNCCCCc1nonc1-c1noc(=O)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H13ClFN5O3/c15-9-7-8(4-5-10(9)16)21-13(20-23-14(21)22)12-11(18-24-19-12)3-1-2-6-17/h4-5,7H,1-3,6,17H2
InChIKeyZBIKXGLKHIZDSA-UHFFFAOYSA-N
XLogP1.95
TPSA112.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.74
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-aminobutyl)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[4-(4-aminobutyl)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one (CID 59148357) is 3-[4-(4-aminobutyl)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[4-(4-aminobutyl)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[4-(4-aminobutyl)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one is NCCCCc1nonc1-c1noc(=O)n1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-[4-(4-aminobutyl)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one?
The InChIKey is ZBIKXGLKHIZDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFN5O3/c15-9-7-8(4-5-10(9)16)21-13(20-23-14(21)22)12-11(18-24-19-12)3-1-2-6-17/h4-5,7H,1-3,6,17H2.
What are the key properties of 3-[4-(4-aminobutyl)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one?
3-[4-(4-aminobutyl)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one has a molecular weight of 353.74 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-aminobutyl)-1,2,5-oxadiazol-3-yl]-4-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 59148357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).