3-(4-fluorophenyl)-5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,2-oxazole;hydrochloride

C24H29ClFN3O2 — CID 45259627

IUPAC3-(4-fluorophenyl)-5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,2-oxazole;hydrochloride
SMILESCOc1ccccc1N1CCN(CCCCc2cc(-c3ccc(F)cc3)no2)CC1.Cl
InChIInChI=1S/C24H28FN3O2.ClH/c1-29-24-8-3-2-7-23(24)28-16-14-27(15-17-28)13-5-4-6-21-18-22(26-30-21)19-9-11-20(25)12-10-19;/h2-3,7-12,18H,4-6,13-17H2,1H3;1H
InChIKeyBVUSDRJWCFPRMM-UHFFFAOYSA-N
MW445.97 g/mol
LogP5.06
Rot. Bonds8

About 3-(4-fluorophenyl)-5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,2-oxazole;hydrochloride

3-(4-fluorophenyl)-5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,2-oxazole;hydrochloride (PubChem CID 45259627) has the molecular formula C24H29ClFN3O2 and a molecular weight of 445.97 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,2-oxazole;hydrochloride.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,2-oxazole;hydrochloride
PubChem CID45259627
Molecular FormulaC24H29ClFN3O2
Molecular Weight445.97 g/mol
Exact Mass445.19
IUPAC Name3-(4-fluorophenyl)-5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,2-oxazole;hydrochloride
SMILESCOc1ccccc1N1CCN(CCCCc2cc(-c3ccc(F)cc3)no2)CC1.Cl
InChIInChI=1S/C24H28FN3O2.ClH/c1-29-24-8-3-2-7-23(24)28-16-14-27(15-17-28)13-5-4-6-21-18-22(26-30-21)19-9-11-20(25)12-10-19;/h2-3,7-12,18H,4-6,13-17H2,1H3;1H
InChIKeyBVUSDRJWCFPRMM-UHFFFAOYSA-N
XLogP5.06
TPSA41.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.97
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-Chlorophenyl)-5-methylisoxazol-4-yl 4-(2-methoxyphenyl)piperazinyl ketone
CID 660070
[3-(2-Chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 1011145
1-(4-{3-[4-(6-Fluoro-benzo[d]isoxazol-3-yl)-piperidin-1-yl]-propylamino}-3-methoxy-phenyl)-ethanone
CID 10387699
(2-{3-[4-(6-Fluoro-benzo[d]isoxazol-3-yl)-piperidin-1-yl]-propoxy}-phenyl)-methyl-amine
CID 10407614
1-(3-Dimethylamino-4-{3-[4-(6-fluoro-benzo[d]isoxazol-3-yl)-piperidin-1-yl]-propoxy}-phenyl)-ethanone
CID 10478360
[2-[(3,5-Dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 25163087
[4-(3,5-Dimethoxyphenyl)piperazin-1-yl]-[4-(3-fluorophenyl)-3-methyl-1,2-oxazol-5-yl]methanone
CID 71511568
[4-(3,5-Dimethoxyphenyl)piperazin-1-yl]-[4-(2-fluorophenyl)-3-methyl-1,2-oxazol-5-yl]methanone
CID 72736711
[4-(3,5-Dimethoxyphenyl)piperazin-1-yl]-[4-(4-fluorophenyl)-3-methyl-1,2-oxazol-5-yl]methanone
CID 72736712
[4-(2-Methoxy-phenyl)-piperazin-1-yl]-(5-phenyl-isoxazol-3-yl)-methanone
CID 1093741
[5-(3-Chlorophenyl)-3-isoxazolyl]-[4-(2-methoxyphenyl)-1-piperazinyl]methanone
CID 3242202
(5-(4-Chlorophenyl)isoxazol-3-yl)(4-(2-methoxyphenyl)piperazin-1-yl)methanone
CID 3245625

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,2-oxazole;hydrochloride?
The IUPAC name of 3-(4-fluorophenyl)-5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,2-oxazole;hydrochloride (CID 45259627) is 3-(4-fluorophenyl)-5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,2-oxazole;hydrochloride.
What is the SMILES notation for 3-(4-fluorophenyl)-5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,2-oxazole;hydrochloride?
The canonical SMILES for 3-(4-fluorophenyl)-5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,2-oxazole;hydrochloride is COc1ccccc1N1CCN(CCCCc2cc(-c3ccc(F)cc3)no2)CC1.Cl.
What is the InChIKey of 3-(4-fluorophenyl)-5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,2-oxazole;hydrochloride?
The InChIKey is BVUSDRJWCFPRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O2.ClH/c1-29-24-8-3-2-7-23(24)28-16-14-27(15-17-28)13-5-4-6-21-18-22(26-30-21)19-9-11-20(25)12-10-19;/h2-3,7-12,18H,4-6,13-17H2,1H3;1H.
What are the key properties of 3-(4-fluorophenyl)-5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,2-oxazole;hydrochloride?
3-(4-fluorophenyl)-5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,2-oxazole;hydrochloride has a molecular weight of 445.97 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,2-oxazole;hydrochloride is sourced from PubChem (CID 45259627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).