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

C21H22FN3O2 — CID 5309483

IUPAC(4-benzylpiperazin-1-yl)-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone
SMILESO=C(C1CC(c2ccc(F)cc2)=NO1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H22FN3O2/c22-18-8-6-17(7-9-18)19-14-20(27-23-19)21(26)25-12-10-24(11-13-25)15-16-4-2-1-3-5-16/h1-9,20H,10-15H2
InChIKeyRAGPTVWQHVITQA-UHFFFAOYSA-N
MW367.42 g/mol
LogP2.66
Rot. Bonds4

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

(4-benzylpiperazin-1-yl)-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone (PubChem CID 5309483) has the molecular formula C21H22FN3O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone
PubChem CID5309483
Molecular FormulaC21H22FN3O2
Molecular Weight367.42 g/mol
Exact Mass367.17
IUPAC Name(4-benzylpiperazin-1-yl)-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone
SMILESO=C(C1CC(c2ccc(F)cc2)=NO1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H22FN3O2/c22-18-8-6-17(7-9-18)19-14-20(27-23-19)21(26)25-12-10-24(11-13-25)15-16-4-2-1-3-5-16/h1-9,20H,10-15H2
InChIKeyRAGPTVWQHVITQA-UHFFFAOYSA-N
XLogP2.66
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone (CID 5309483) is (4-benzylpiperazin-1-yl)-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone is O=C(C1CC(c2ccc(F)cc2)=NO1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone?
The InChIKey is RAGPTVWQHVITQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2/c22-18-8-6-17(7-9-18)19-14-20(27-23-19)21(26)25-12-10-24(11-13-25)15-16-4-2-1-3-5-16/h1-9,20H,10-15H2.
What are the key properties of (4-benzylpiperazin-1-yl)-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone?
(4-benzylpiperazin-1-yl)-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone has a molecular weight of 367.42 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone is sourced from PubChem (CID 5309483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).