1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-phenoxyethanone

C25H24FN5O4 — CID 23019405

IUPAC1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCN(c2ccc(-c3cc(CNc4ccon4)on3)cc2F)CC1
InChIInChI=1S/C25H24FN5O4/c26-21-14-18(22-15-20(35-28-22)16-27-24-8-13-34-29-24)6-7-23(21)30-9-11-31(12-10-30)25(32)17-33-19-4-2-1-3-5-19/h1-8,13-15H,9-12,16-17H2,(H,27,29)
InChIKeyNLIWAZUPCDFPPW-UHFFFAOYSA-N
MW477.50 g/mol
LogP3.81
Rot. Bonds8

About 1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-phenoxyethanone

1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-phenoxyethanone (PubChem CID 23019405) has the molecular formula C25H24FN5O4 and a molecular weight of 477.50 g/mol. Its IUPAC name is 1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-phenoxyethanone
PubChem CID23019405
Molecular FormulaC25H24FN5O4
Molecular Weight477.50 g/mol
Exact Mass477.18
IUPAC Name1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCN(c2ccc(-c3cc(CNc4ccon4)on3)cc2F)CC1
InChIInChI=1S/C25H24FN5O4/c26-21-14-18(22-15-20(35-28-22)16-27-24-8-13-34-29-24)6-7-23(21)30-9-11-31(12-10-30)25(32)17-33-19-4-2-1-3-5-19/h1-8,13-15H,9-12,16-17H2,(H,27,29)
InChIKeyNLIWAZUPCDFPPW-UHFFFAOYSA-N
XLogP3.81
TPSA96.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.50
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(Cyclohexylcarbamoyl-phenyl-methyl)-N-furan-2-ylmethyl-N'-(5-methyl-isoxazol-3-yl)-succinamide
CID 3206377
2-[2-[3-(2,2-dimethylpropanoyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxopyrrolidin-2-yl]phenoxy]-N-methylacetamide
CID 91808292
N-[Cyclopentylcarbamoyl-(2-fluoro-phenyl)-methyl]-N-furan-2-ylmethyl-N'-(5-methyl-isoxazol-3-yl)-succinamide
CID 3210733
N-[Cyclopentylcarbamoyl-(4-fluoro-phenyl)-methyl]-N-furan-2-ylmethyl-N'-(5-methyl-isoxazol-3-yl)-succinamide
CID 3210676
N-[[(5S)-3-[3-fluoro-4-[4-[[3-(4-phenoxyphenyl)-1,2-oxazol-5-yl]methyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 15541036
N-[[(5S)-3-[3-fluoro-4-[4-[[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 44323829
1-[4-[2-Fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-hydroxyethanone
CID 10272371
2-Chloro-1-(4-{2-fluoro-4-[5-(isoxazol-3-ylaminomethyl)isoxazol-3-yl]phenyl}piperazin-1-yl)-ethanone
CID 23019399
3-(3-Fluoro-4-piperazin-1-ylphenyl)-5-(isoxazol-3-ylaminomethyl)isoxazole
CID 23019417
[3-(3,5-Difluoro-4-piperazin-1-ylphenyl)isoxazol-5-ylmethyl]isoxazol-3-ylamine
CID 23019418
1-(4-{2-Fluoro-4-[5-(isoxazol-3-ylaminomethyl)-isoxazol-3-yl]-phenyl}piperazin-1-yl)-2(quinolin-6-yloxy)ethanone
CID 23019420
N-[2-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl]cyclopentanecarboxamide
CID 24757421

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-phenoxyethanone (CID 23019405) is 1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-phenoxyethanone is O=C(COc1ccccc1)N1CCN(c2ccc(-c3cc(CNc4ccon4)on3)cc2F)CC1.
What is the InChIKey of 1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-phenoxyethanone?
The InChIKey is NLIWAZUPCDFPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O4/c26-21-14-18(22-15-20(35-28-22)16-27-24-8-13-34-29-24)6-7-23(21)30-9-11-31(12-10-30)25(32)17-33-19-4-2-1-3-5-19/h1-8,13-15H,9-12,16-17H2,(H,27,29).
What are the key properties of 1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-phenoxyethanone?
1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-phenoxyethanone has a molecular weight of 477.50 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 23019405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).