[3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-ethylpiperazin-1-yl)methanone

C16H19ClFN3O2 — CID 17060262

IUPAC[3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)C2CC(c3c(F)cccc3Cl)=NO2)CC1
InChIInChI=1S/C16H19ClFN3O2/c1-2-20-6-8-21(9-7-20)16(22)14-10-13(19-23-14)15-11(17)4-3-5-12(15)18/h3-5,14H,2,6-10H2,1H3
InChIKeyMIIDFGNNKBSMHN-UHFFFAOYSA-N
MW339.80 g/mol
LogP2.14
Rot. Bonds3

About [3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-ethylpiperazin-1-yl)methanone

[3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-ethylpiperazin-1-yl)methanone (PubChem CID 17060262) has the molecular formula C16H19ClFN3O2 and a molecular weight of 339.80 g/mol. Its IUPAC name is [3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-ethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-ethylpiperazin-1-yl)methanone
PubChem CID17060262
Molecular FormulaC16H19ClFN3O2
Molecular Weight339.80 g/mol
Exact Mass339.11
IUPAC Name[3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)C2CC(c3c(F)cccc3Cl)=NO2)CC1
InChIInChI=1S/C16H19ClFN3O2/c1-2-20-6-8-21(9-7-20)16(22)14-10-13(19-23-14)15-11(17)4-3-5-12(15)18/h3-5,14H,2,6-10H2,1H3
InChIKeyMIIDFGNNKBSMHN-UHFFFAOYSA-N
XLogP2.14
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.80
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-ethylpiperazin-1-yl)methanone?
The IUPAC name of [3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-ethylpiperazin-1-yl)methanone (CID 17060262) is [3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-ethylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-ethylpiperazin-1-yl)methanone?
The canonical SMILES for [3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-ethylpiperazin-1-yl)methanone is CCN1CCN(C(=O)C2CC(c3c(F)cccc3Cl)=NO2)CC1.
What is the InChIKey of [3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-ethylpiperazin-1-yl)methanone?
The InChIKey is MIIDFGNNKBSMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFN3O2/c1-2-20-6-8-21(9-7-20)16(22)14-10-13(19-23-14)15-11(17)4-3-5-12(15)18/h3-5,14H,2,6-10H2,1H3.
What are the key properties of [3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-ethylpiperazin-1-yl)methanone?
[3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-ethylpiperazin-1-yl)methanone has a molecular weight of 339.80 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-ethylpiperazin-1-yl)methanone is sourced from PubChem (CID 17060262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).