5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-[(E)-2-phenylethenyl]-1,2-oxazole

C26H31N3O2 — CID 22727347

IUPAC5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-[(E)-2-phenylethenyl]-1,2-oxazole
SMILESCOc1ccccc1N1CCN(CCCCc2cc(/C=C/c3ccccc3)no2)CC1
InChIInChI=1S/C26H31N3O2/c1-30-26-13-6-5-12-25(26)29-19-17-28(18-20-29)16-8-7-11-24-21-23(27-31-24)15-14-22-9-3-2-4-10-22/h2-6,9-10,12-15,21H,7-8,11,16-20H2,1H3/b15-14+
InChIKeyTULCHGQYHOEOOE-CCEZHUSRSA-N
MW417.55 g/mol
LogP5.00
Rot. Bonds9

About 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-[(E)-2-phenylethenyl]-1,2-oxazole

5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-[(E)-2-phenylethenyl]-1,2-oxazole (PubChem CID 22727347) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-[(E)-2-phenylethenyl]-1,2-oxazole.

Molecular Properties

Compound Name5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-[(E)-2-phenylethenyl]-1,2-oxazole
PubChem CID22727347
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Name5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-[(E)-2-phenylethenyl]-1,2-oxazole
SMILESCOc1ccccc1N1CCN(CCCCc2cc(/C=C/c3ccccc3)no2)CC1
InChIInChI=1S/C26H31N3O2/c1-30-26-13-6-5-12-25(26)29-19-17-28(18-20-29)16-8-7-11-24-21-23(27-31-24)15-14-22-9-3-2-4-10-22/h2-6,9-10,12-15,21H,7-8,11,16-20H2,1H3/b15-14+
InChIKeyTULCHGQYHOEOOE-CCEZHUSRSA-N
XLogP5.00
TPSA41.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 55.00
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
[2-[(3,5-Dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 25163087
[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
5-(4-Bromophenyl)isoxazol-3-yl 4-(2-methoxyphenyl)piperazinyl ketone
CID 5307350
6-{2-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-ethyl}-3-methyl-4-phenyl-6H-isoxazolo[3,4-d]pyridazin-7-one
CID 10095044
5-(4-Fluorophenyl)isoxazol-3-yl 4-(2-methoxyphenyl)piperazinyl ketone
CID 15988797
1-{5-[4-(2-Phenoxy-phenyl)-piperazin-1-ylmethyl]-isoxazol-3-ylmethyl}-piperidin-2-one
CID 44460423
3-(4-Fluorophenyl)-5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,2-oxazole;hydrochloride
CID 45259627
5-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-3-[(E)-2-phenylethenyl]-1,2-oxazole;hydrochloride
CID 45259628
3-(3,4-Dimethoxyphenyl)-5-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1,2-oxazole;hydrochloride
CID 45259629

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-[(E)-2-phenylethenyl]-1,2-oxazole?
The IUPAC name of 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-[(E)-2-phenylethenyl]-1,2-oxazole (CID 22727347) is 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-[(E)-2-phenylethenyl]-1,2-oxazole.
What is the SMILES notation for 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-[(E)-2-phenylethenyl]-1,2-oxazole?
The canonical SMILES for 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-[(E)-2-phenylethenyl]-1,2-oxazole is COc1ccccc1N1CCN(CCCCc2cc(/C=C/c3ccccc3)no2)CC1.
What is the InChIKey of 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-[(E)-2-phenylethenyl]-1,2-oxazole?
The InChIKey is TULCHGQYHOEOOE-CCEZHUSRSA-N. The full InChI is InChI=1S/C26H31N3O2/c1-30-26-13-6-5-12-25(26)29-19-17-28(18-20-29)16-8-7-11-24-21-23(27-31-24)15-14-22-9-3-2-4-10-22/h2-6,9-10,12-15,21H,7-8,11,16-20H2,1H3/b15-14+.
What are the key properties of 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-[(E)-2-phenylethenyl]-1,2-oxazole?
5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-[(E)-2-phenylethenyl]-1,2-oxazole has a molecular weight of 417.55 g/mol, XLogP of 5.00, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-[(E)-2-phenylethenyl]-1,2-oxazole is sourced from PubChem (CID 22727347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).