3-phenyl-5-[4-(4-phenylpiperazin-1-yl)butyl]-1,2-oxazole;hydrochloride

C23H28ClN3O — CID 45264109

IUPAC3-phenyl-5-[4-(4-phenylpiperazin-1-yl)butyl]-1,2-oxazole;hydrochloride
SMILESCl.c1ccc(-c2cc(CCCCN3CCN(c4ccccc4)CC3)on2)cc1
InChIInChI=1S/C23H27N3O.ClH/c1-3-9-20(10-4-1)23-19-22(27-24-23)13-7-8-14-25-15-17-26(18-16-25)21-11-5-2-6-12-21;/h1-6,9-12,19H,7-8,13-18H2;1H
InChIKeyBNTMSUGRWBICCC-UHFFFAOYSA-N
MW397.95 g/mol
LogP4.91
Rot. Bonds7

About 3-phenyl-5-[4-(4-phenylpiperazin-1-yl)butyl]-1,2-oxazole;hydrochloride

3-phenyl-5-[4-(4-phenylpiperazin-1-yl)butyl]-1,2-oxazole;hydrochloride (PubChem CID 45264109) has the molecular formula C23H28ClN3O and a molecular weight of 397.95 g/mol. Its IUPAC name is 3-phenyl-5-[4-(4-phenylpiperazin-1-yl)butyl]-1,2-oxazole;hydrochloride.

Molecular Properties

Compound Name3-phenyl-5-[4-(4-phenylpiperazin-1-yl)butyl]-1,2-oxazole;hydrochloride
PubChem CID45264109
Molecular FormulaC23H28ClN3O
Molecular Weight397.95 g/mol
Exact Mass397.19
IUPAC Name3-phenyl-5-[4-(4-phenylpiperazin-1-yl)butyl]-1,2-oxazole;hydrochloride
SMILESCl.c1ccc(-c2cc(CCCCN3CCN(c4ccccc4)CC3)on2)cc1
InChIInChI=1S/C23H27N3O.ClH/c1-3-9-20(10-4-1)23-19-22(27-24-23)13-7-8-14-25-15-17-26(18-16-25)21-11-5-2-6-12-21;/h1-6,9-12,19H,7-8,13-18H2;1H
InChIKeyBNTMSUGRWBICCC-UHFFFAOYSA-N
XLogP4.91
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.95
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Propyl-5-(3-p-tolylisoxazol-5-yl)-1,2,3,6-tetrahydropyridine
CID 9817231
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CID 10334746
5-Phenylisoxazol-3-yl 4-phenylpiperazinyl ketone
CID 1250455
3-ethyl-5-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole
CID 11255359
(2S,5R)-8-Methyl-2-(3-methyl-isoxazol-5-yl)-3-p-tolyl-8-aza-bicyclo[3.2.1]octane
CID 44326094
1-{[3-(2-Chlorophenyl)-5-methyl-4-isoxazolyl]carbonyl}-4-phenylpiperazine
CID 1050462
[4-(2,3-Dimethylphenyl)piperazin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 1220334
8-Methyl-2-(3-phenyl-isoxazol-5-yl)-3-p-tolyl-8-aza-bicyclo[3.2.1]octane
CID 10451052
1-(4-Chloro-benzyl)-4-[3-(4-chloro-phenyl)-isoxazol-5-yl]-piperidine
CID 10691599
6-(4-(dimethylamino)phenyl)-5-methyl-3-phenylisoxazolo[4,5-c]pyridin-4(5H)-one
CID 22137718
6-(3-(dimethylamino)phenyl)-5-methyl-3-phenylisoxazolo[4,5-c]pyridin-4(5H)-one
CID 22137731
1-[(1S,2R,4R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-[4-(3-methylisoxazol-5-yl)phenyl]ethane-1,2-dione
CID 24996344

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-5-[4-(4-phenylpiperazin-1-yl)butyl]-1,2-oxazole;hydrochloride?
The IUPAC name of 3-phenyl-5-[4-(4-phenylpiperazin-1-yl)butyl]-1,2-oxazole;hydrochloride (CID 45264109) is 3-phenyl-5-[4-(4-phenylpiperazin-1-yl)butyl]-1,2-oxazole;hydrochloride.
What is the SMILES notation for 3-phenyl-5-[4-(4-phenylpiperazin-1-yl)butyl]-1,2-oxazole;hydrochloride?
The canonical SMILES for 3-phenyl-5-[4-(4-phenylpiperazin-1-yl)butyl]-1,2-oxazole;hydrochloride is Cl.c1ccc(-c2cc(CCCCN3CCN(c4ccccc4)CC3)on2)cc1.
What is the InChIKey of 3-phenyl-5-[4-(4-phenylpiperazin-1-yl)butyl]-1,2-oxazole;hydrochloride?
The InChIKey is BNTMSUGRWBICCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O.ClH/c1-3-9-20(10-4-1)23-19-22(27-24-23)13-7-8-14-25-15-17-26(18-16-25)21-11-5-2-6-12-21;/h1-6,9-12,19H,7-8,13-18H2;1H.
What are the key properties of 3-phenyl-5-[4-(4-phenylpiperazin-1-yl)butyl]-1,2-oxazole;hydrochloride?
3-phenyl-5-[4-(4-phenylpiperazin-1-yl)butyl]-1,2-oxazole;hydrochloride has a molecular weight of 397.95 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-5-[4-(4-phenylpiperazin-1-yl)butyl]-1,2-oxazole;hydrochloride is sourced from PubChem (CID 45264109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).