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

C19H20FN5O4 — CID 10272371

IUPAC1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-hydroxyethanone
SMILESO=C(CO)N1CCN(c2ccc(-c3cc(CNc4ccon4)on3)cc2F)CC1
InChIInChI=1S/C19H20FN5O4/c20-15-9-13(16-10-14(29-22-16)11-21-18-3-8-28-23-18)1-2-17(15)24-4-6-25(7-5-24)19(27)12-26/h1-3,8-10,26H,4-7,11-12H2,(H,21,23)
InChIKeyJLSHETXUHSUFQC-UHFFFAOYSA-N
MW401.40 g/mol
LogP1.72
Rot. Bonds6

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

1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-hydroxyethanone (PubChem CID 10272371) has the molecular formula C19H20FN5O4 and a molecular weight of 401.40 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-hydroxyethanone.

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-hydroxyethanone
PubChem CID10272371
Molecular FormulaC19H20FN5O4
Molecular Weight401.40 g/mol
Exact Mass401.15
IUPAC Name1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-hydroxyethanone
SMILESO=C(CO)N1CCN(c2ccc(-c3cc(CNc4ccon4)on3)cc2F)CC1
InChIInChI=1S/C19H20FN5O4/c20-15-9-13(16-10-14(29-22-16)11-21-18-3-8-28-23-18)1-2-17(15)24-4-6-25(7-5-24)19(27)12-26/h1-3,8-10,26H,4-7,11-12H2,(H,21,23)
InChIKeyJLSHETXUHSUFQC-UHFFFAOYSA-N
XLogP1.72
TPSA107.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-hydroxyethanone?
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-hydroxyethanone (CID 10272371) is 1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-hydroxyethanone.
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-hydroxyethanone?
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-hydroxyethanone is O=C(CO)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-hydroxyethanone?
The InChIKey is JLSHETXUHSUFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O4/c20-15-9-13(16-10-14(29-22-16)11-21-18-3-8-28-23-18)1-2-17(15)24-4-6-25(7-5-24)19(27)12-26/h1-3,8-10,26H,4-7,11-12H2,(H,21,23).
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-hydroxyethanone?
1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-hydroxyethanone has a molecular weight of 401.40 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 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-hydroxyethanone is sourced from PubChem (CID 10272371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).