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

C22H28ClN3O2S — CID 45259644

IUPAC5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-thiophen-2-yl-1,2-oxazole;hydrochloride
SMILESCOc1ccccc1N1CCN(CCCCc2cc(-c3cccs3)no2)CC1.Cl
InChIInChI=1S/C22H27N3O2S.ClH/c1-26-21-9-3-2-8-20(21)25-14-12-24(13-15-25)11-5-4-7-18-17-19(23-27-18)22-10-6-16-28-22;/h2-3,6,8-10,16-17H,4-5,7,11-15H2,1H3;1H
InChIKeyUYGXAJSFPKGBBQ-UHFFFAOYSA-N
MW434.01 g/mol
LogP4.98
Rot. Bonds8

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

5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-thiophen-2-yl-1,2-oxazole;hydrochloride (PubChem CID 45259644) has the molecular formula C22H28ClN3O2S and a molecular weight of 434.01 g/mol. Its IUPAC name is 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-thiophen-2-yl-1,2-oxazole;hydrochloride.

Molecular Properties

Compound Name5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-thiophen-2-yl-1,2-oxazole;hydrochloride
PubChem CID45259644
Molecular FormulaC22H28ClN3O2S
Molecular Weight434.01 g/mol
Exact Mass433.16
IUPAC Name5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-thiophen-2-yl-1,2-oxazole;hydrochloride
SMILESCOc1ccccc1N1CCN(CCCCc2cc(-c3cccs3)no2)CC1.Cl
InChIInChI=1S/C22H27N3O2S.ClH/c1-26-21-9-3-2-8-20(21)25-14-12-24(13-15-25)11-5-4-7-18-17-19(23-27-18)22-10-6-16-28-22;/h2-3,6,8-10,16-17H,4-5,7,11-15H2,1H3;1H
InChIKeyUYGXAJSFPKGBBQ-UHFFFAOYSA-N
XLogP4.98
TPSA41.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.01
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Methoxyphenyl)-4-({5-[5-(trifluoromethyl)-1,2-oxazol-3-YL]thiophen-2-YL}sulfonyl)piperazine
CID 16025192
5-[4-[4-(2-Methylphenyl)piperazin-1-yl]butyl]-3-thiophen-2-yl-1,2-oxazole;hydrochloride
CID 45259631
5-[4-[4-(2-Methoxyphenyl)piperazin-1-yl]butyl]-3-phenyl-1,2-oxazole;hydrochloride
CID 45259634
5-[4-(4-Phenylpiperazin-1-yl)butyl]-3-thiophen-2-yl-1,2-oxazole;hydrochloride
CID 45259643
5-[4-[4-(2-Ethoxyphenyl)piperazin-1-yl]butyl]-3-thiophen-2-yl-1,2-oxazole;hydrochloride
CID 45264073
1-(4-Phenylpiperazinyl)-2-[(5-(2-thienyl)isoxazol-3-yl)methoxy]ethan-1-one
CID 16020764
1-(4-Methoxyphenyl)-4-({5-[5-(trifluoromethyl)-1,2-oxazol-3-YL]thiophen-2-YL}sulfonyl)piperazine
CID 16025248
4-(2-Methoxyphenyl)piperazinyl 5-(2-thienyl)isoxazol-3-yl ketone
CID 3240409
1-(3-Methoxyphenyl)-4-({5-[5-(trifluoromethyl)-1,2-oxazol-3-YL]thiophen-2-YL}sulfonyl)piperazine
CID 16025194
4-[2-[4-(2-Methoxyphenyl)piperazin-1-yl]ethyl]-5-thiophen-2-yl-1,2-oxazole
CID 44214297
N-(2-ethoxyphenyl)-2-(5-(thiophen-2-yl)isoxazol-3-yl)acetamide
CID 16879513
N-{3-[4-(2-Methoxyphenyl)piperazin-1-YL]propyl}-5-(3-methyl-1,2-oxazol-5-YL)thiophene-2-sulfonamide
CID 20936307

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-thiophen-2-yl-1,2-oxazole;hydrochloride?
The IUPAC name of 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-thiophen-2-yl-1,2-oxazole;hydrochloride (CID 45259644) is 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-thiophen-2-yl-1,2-oxazole;hydrochloride.
What is the SMILES notation for 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-thiophen-2-yl-1,2-oxazole;hydrochloride?
The canonical SMILES for 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-thiophen-2-yl-1,2-oxazole;hydrochloride is COc1ccccc1N1CCN(CCCCc2cc(-c3cccs3)no2)CC1.Cl.
What is the InChIKey of 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-thiophen-2-yl-1,2-oxazole;hydrochloride?
The InChIKey is UYGXAJSFPKGBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S.ClH/c1-26-21-9-3-2-8-20(21)25-14-12-24(13-15-25)11-5-4-7-18-17-19(23-27-18)22-10-6-16-28-22;/h2-3,6,8-10,16-17H,4-5,7,11-15H2,1H3;1H.
What are the key properties of 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-thiophen-2-yl-1,2-oxazole;hydrochloride?
5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-thiophen-2-yl-1,2-oxazole;hydrochloride has a molecular weight of 434.01 g/mol, XLogP of 4.98, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-thiophen-2-yl-1,2-oxazole;hydrochloride is sourced from PubChem (CID 45259644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).