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

C19H22FN5O3 — CID 22022966

IUPAC1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(C3=NOC(CNc4ccon4)C3)cc2F)CC1
InChIInChI=1S/C19H22FN5O3/c1-13(26)24-5-7-25(8-6-24)18-3-2-14(10-16(18)20)17-11-15(28-22-17)12-21-19-4-9-27-23-19/h2-4,9-10,15H,5-8,11-12H2,1H3,(H,21,23)
InChIKeyMRNUPIZGJISURM-UHFFFAOYSA-N
MW387.42 g/mol
LogP2.09
Rot. Bonds5

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

1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]ethanone (PubChem CID 22022966) has the molecular formula C19H22FN5O3 and a molecular weight of 387.42 g/mol. Its IUPAC name is 1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]ethanone
PubChem CID22022966
Molecular FormulaC19H22FN5O3
Molecular Weight387.42 g/mol
Exact Mass387.17
IUPAC Name1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(C3=NOC(CNc4ccon4)C3)cc2F)CC1
InChIInChI=1S/C19H22FN5O3/c1-13(26)24-5-7-25(8-6-24)18-3-2-14(10-16(18)20)17-11-15(28-22-17)12-21-19-4-9-27-23-19/h2-4,9-10,15H,5-8,11-12H2,1H3,(H,21,23)
InChIKeyMRNUPIZGJISURM-UHFFFAOYSA-N
XLogP2.09
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]ethanone (CID 22022966) is 1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(C3=NOC(CNc4ccon4)C3)cc2F)CC1.
What is the InChIKey of 1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]ethanone?
The InChIKey is MRNUPIZGJISURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O3/c1-13(26)24-5-7-25(8-6-24)18-3-2-14(10-16(18)20)17-11-15(28-22-17)12-21-19-4-9-27-23-19/h2-4,9-10,15H,5-8,11-12H2,1H3,(H,21,23).
What are the key properties of 1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]ethanone?
1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]ethanone has a molecular weight of 387.42 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 22022966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).