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

C21H22FN3O2 — CID 17095803

IUPAC(4-benzylpiperazin-1-yl)-[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone
SMILESO=C(C1CC(c2ccccc2F)=NO1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H22FN3O2/c22-18-9-5-4-8-17(18)19-14-20(27-23-19)21(26)25-12-10-24(11-13-25)15-16-6-2-1-3-7-16/h1-9,20H,10-15H2
InChIKeyCMVOMXJXBDGTGL-UHFFFAOYSA-N
MW367.42 g/mol
LogP2.66
Rot. Bonds4

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

(4-benzylpiperazin-1-yl)-[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone (PubChem CID 17095803) has the molecular formula C21H22FN3O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone
PubChem CID17095803
Molecular FormulaC21H22FN3O2
Molecular Weight367.42 g/mol
Exact Mass367.17
IUPAC Name(4-benzylpiperazin-1-yl)-[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone
SMILESO=C(C1CC(c2ccccc2F)=NO1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H22FN3O2/c22-18-9-5-4-8-17(18)19-14-20(27-23-19)21(26)25-12-10-24(11-13-25)15-16-6-2-1-3-7-16/h1-9,20H,10-15H2
InChIKeyCMVOMXJXBDGTGL-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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Related Compounds

1-{[3-(4-Fluorophenyl)-4,5-dihydroisoxazol-5-yl]carbonyl}-2-methylpiperidine
CID 3238468
(4-Ethylpiperazino)[3-(4-fluorophenyl)-4,5-dihydro-5-isoxazolyl]methanone
CID 5308889
[3-(4-Fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl](4-phenylpiperazin-1-yl)methanone
CID 5309305
(4-Benzylpiperazin-1-yl)[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone
CID 5309483
3,4-dihydro-1(2H)-quinolinyl[3-(4-fluorophenyl)-4,5-dihydro-5-isoxazolyl]methanone
CID 6622781
1-{[3-(4-Fluorophenyl)-4,5-dihydroisoxazol-5-yl]carbonyl}-2,6-dimethylpiperidine
CID 3236925
1-{[3-(4-Fluorophenyl)-4,5-dihydroisoxazol-5-yl]carbonyl}piperidine
CID 3241252
3-(3-fluorophenyl)-N-(4-phenylbutyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 16681858
3-(3-fluorophenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 16681946
N-cyclohexyl-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 4897826
[3-(4-Fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl](4-methylpiperidin-1-yl)methanone
CID 3235728
Ethyl 4-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate
CID 5308699

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone (CID 17095803) is (4-benzylpiperazin-1-yl)-[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone is O=C(C1CC(c2ccccc2F)=NO1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone?
The InChIKey is CMVOMXJXBDGTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2/c22-18-9-5-4-8-17(18)19-14-20(27-23-19)21(26)25-12-10-24(11-13-25)15-16-6-2-1-3-7-16/h1-9,20H,10-15H2.
What are the key properties of (4-benzylpiperazin-1-yl)-[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone?
(4-benzylpiperazin-1-yl)-[3-(2-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-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone is sourced from PubChem (CID 17095803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).