N-[[3-(3-fluoro-4-piperazin-1-ylphenyl)-1,2-oxazol-5-yl]methyl]-1,2-oxazol-3-amine

C17H18FN5O2 — CID 23019417

IUPACN-[[3-(3-fluoro-4-piperazin-1-ylphenyl)-1,2-oxazol-5-yl]methyl]-1,2-oxazol-3-amine
SMILESFc1cc(-c2cc(CNc3ccon3)on2)ccc1N1CCNCC1
InChIInChI=1S/C17H18FN5O2/c18-14-9-12(1-2-16(14)23-6-4-19-5-7-23)15-10-13(25-21-15)11-20-17-3-8-24-22-17/h1-3,8-10,19H,4-7,11H2,(H,20,22)
InChIKeyGBQCHKRBJDIQEK-UHFFFAOYSA-N
MW343.36 g/mol
LogP2.49
Rot. Bonds5

About N-[[3-(3-fluoro-4-piperazin-1-ylphenyl)-1,2-oxazol-5-yl]methyl]-1,2-oxazol-3-amine

N-[[3-(3-fluoro-4-piperazin-1-ylphenyl)-1,2-oxazol-5-yl]methyl]-1,2-oxazol-3-amine (PubChem CID 23019417) has the molecular formula C17H18FN5O2 and a molecular weight of 343.36 g/mol. Its IUPAC name is N-[[3-(3-fluoro-4-piperazin-1-ylphenyl)-1,2-oxazol-5-yl]methyl]-1,2-oxazol-3-amine.

Molecular Properties

Compound NameN-[[3-(3-fluoro-4-piperazin-1-ylphenyl)-1,2-oxazol-5-yl]methyl]-1,2-oxazol-3-amine
PubChem CID23019417
Molecular FormulaC17H18FN5O2
Molecular Weight343.36 g/mol
Exact Mass343.14
IUPAC NameN-[[3-(3-fluoro-4-piperazin-1-ylphenyl)-1,2-oxazol-5-yl]methyl]-1,2-oxazol-3-amine
SMILESFc1cc(-c2cc(CNc3ccon3)on2)ccc1N1CCNCC1
InChIInChI=1S/C17H18FN5O2/c18-14-9-12(1-2-16(14)23-6-4-19-5-7-23)15-10-13(25-21-15)11-20-17-3-8-24-22-17/h1-3,8-10,19H,4-7,11H2,(H,20,22)
InChIKeyGBQCHKRBJDIQEK-UHFFFAOYSA-N
XLogP2.49
TPSA79.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-fluoro-4-piperazin-1-ylphenyl)-1,2-oxazol-5-yl]methyl]-1,2-oxazol-3-amine?
The IUPAC name of N-[[3-(3-fluoro-4-piperazin-1-ylphenyl)-1,2-oxazol-5-yl]methyl]-1,2-oxazol-3-amine (CID 23019417) is N-[[3-(3-fluoro-4-piperazin-1-ylphenyl)-1,2-oxazol-5-yl]methyl]-1,2-oxazol-3-amine.
What is the SMILES notation for N-[[3-(3-fluoro-4-piperazin-1-ylphenyl)-1,2-oxazol-5-yl]methyl]-1,2-oxazol-3-amine?
The canonical SMILES for N-[[3-(3-fluoro-4-piperazin-1-ylphenyl)-1,2-oxazol-5-yl]methyl]-1,2-oxazol-3-amine is Fc1cc(-c2cc(CNc3ccon3)on2)ccc1N1CCNCC1.
What is the InChIKey of N-[[3-(3-fluoro-4-piperazin-1-ylphenyl)-1,2-oxazol-5-yl]methyl]-1,2-oxazol-3-amine?
The InChIKey is GBQCHKRBJDIQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5O2/c18-14-9-12(1-2-16(14)23-6-4-19-5-7-23)15-10-13(25-21-15)11-20-17-3-8-24-22-17/h1-3,8-10,19H,4-7,11H2,(H,20,22).
What are the key properties of N-[[3-(3-fluoro-4-piperazin-1-ylphenyl)-1,2-oxazol-5-yl]methyl]-1,2-oxazol-3-amine?
N-[[3-(3-fluoro-4-piperazin-1-ylphenyl)-1,2-oxazol-5-yl]methyl]-1,2-oxazol-3-amine has a molecular weight of 343.36 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-fluoro-4-piperazin-1-ylphenyl)-1,2-oxazol-5-yl]methyl]-1,2-oxazol-3-amine is sourced from PubChem (CID 23019417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).