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

C19H19ClFN5O3 — CID 23019399

IUPAC2-chloro-1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]ethanone
SMILESO=C(CCl)N1CCN(c2ccc(-c3cc(CNc4ccon4)on3)cc2F)CC1
InChIInChI=1S/C19H19ClFN5O3/c20-11-19(27)26-6-4-25(5-7-26)17-2-1-13(9-15(17)21)16-10-14(29-23-16)12-22-18-3-8-28-24-18/h1-3,8-10H,4-7,11-12H2,(H,22,24)
InChIKeyQMRNWJFVFLWSTA-UHFFFAOYSA-N
MW419.84 g/mol
LogP2.97
Rot. Bonds6

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

2-chloro-1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]ethanone (PubChem CID 23019399) has the molecular formula C19H19ClFN5O3 and a molecular weight of 419.84 g/mol. Its IUPAC name is 2-chloro-1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]ethanone
PubChem CID23019399
Molecular FormulaC19H19ClFN5O3
Molecular Weight419.84 g/mol
Exact Mass419.12
IUPAC Name2-chloro-1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]ethanone
SMILESO=C(CCl)N1CCN(c2ccc(-c3cc(CNc4ccon4)on3)cc2F)CC1
InChIInChI=1S/C19H19ClFN5O3/c20-11-19(27)26-6-4-25(5-7-26)17-2-1-13(9-15(17)21)16-10-14(29-23-16)12-22-18-3-8-28-24-18/h1-3,8-10H,4-7,11-12H2,(H,22,24)
InChIKeyQMRNWJFVFLWSTA-UHFFFAOYSA-N
XLogP2.97
TPSA87.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.84
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]ethanone (CID 23019399) is 2-chloro-1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]ethanone is O=C(CCl)N1CCN(c2ccc(-c3cc(CNc4ccon4)on3)cc2F)CC1.
What is the InChIKey of 2-chloro-1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]ethanone?
The InChIKey is QMRNWJFVFLWSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN5O3/c20-11-19(27)26-6-4-25(5-7-26)17-2-1-13(9-15(17)21)16-10-14(29-23-16)12-22-18-3-8-28-24-18/h1-3,8-10H,4-7,11-12H2,(H,22,24).
What are the key properties of 2-chloro-1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]ethanone?
2-chloro-1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]ethanone has a molecular weight of 419.84 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 23019399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).