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

C23H30ClN3O2S — CID 45264073

IUPAC5-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-3-thiophen-2-yl-1,2-oxazole;hydrochloride
SMILESCCOc1ccccc1N1CCN(CCCCc2cc(-c3cccs3)no2)CC1.Cl
InChIInChI=1S/C23H29N3O2S.ClH/c1-2-27-22-10-4-3-9-21(22)26-15-13-25(14-16-26)12-6-5-8-19-18-20(24-28-19)23-11-7-17-29-23;/h3-4,7,9-11,17-18H,2,5-6,8,12-16H2,1H3;1H
InChIKeyDJZRNJPOZHXUQP-UHFFFAOYSA-N
MW448.03 g/mol
LogP5.37
Rot. Bonds9

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

5-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-3-thiophen-2-yl-1,2-oxazole;hydrochloride (PubChem CID 45264073) has the molecular formula C23H30ClN3O2S and a molecular weight of 448.03 g/mol. Its IUPAC name is 5-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-3-thiophen-2-yl-1,2-oxazole;hydrochloride.

Molecular Properties

Compound Name5-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-3-thiophen-2-yl-1,2-oxazole;hydrochloride
PubChem CID45264073
Molecular FormulaC23H30ClN3O2S
Molecular Weight448.03 g/mol
Exact Mass447.17
IUPAC Name5-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-3-thiophen-2-yl-1,2-oxazole;hydrochloride
SMILESCCOc1ccccc1N1CCN(CCCCc2cc(-c3cccs3)no2)CC1.Cl
InChIInChI=1S/C23H29N3O2S.ClH/c1-2-27-22-10-4-3-9-21(22)26-15-13-25(14-16-26)12-6-5-8-19-18-20(24-28-19)23-11-7-17-29-23;/h3-4,7,9-11,17-18H,2,5-6,8,12-16H2,1H3;1H
InChIKeyDJZRNJPOZHXUQP-UHFFFAOYSA-N
XLogP5.37
TPSA41.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.03
LogP ≤ 55.37
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-Phenylpiperazin-1-yl)butyl]-3-thiophen-2-yl-1,2-oxazole;hydrochloride
CID 45259643
5-[4-[4-(2-Methoxyphenyl)piperazin-1-yl]butyl]-3-thiophen-2-yl-1,2-oxazole;hydrochloride
CID 45259644
5-[4-[4-(2-Ethoxyphenyl)piperazin-1-yl]butyl]-3-phenyl-1,2-oxazole;hydrochloride
CID 45259652
1-(4-Phenylpiperazinyl)-2-[(5-(2-thienyl)isoxazol-3-yl)methoxy]ethan-1-one
CID 16020764
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
1-(2-Methoxyphenyl)-4-({2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-YL]thiophen-3-YL}sulfonyl)piperazine
CID 50840043
1-(3-Methoxyphenyl)-4-({2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-YL]thiophen-3-YL}sulfonyl)piperazine
CID 50840056
1-(2-Methoxyphenyl)-4-({4-[5-(trifluoromethyl)-1,2-oxazol-3-YL]thiophen-2-YL}sulfonyl)piperazine
CID 50840132

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-3-thiophen-2-yl-1,2-oxazole;hydrochloride?
The IUPAC name of 5-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-3-thiophen-2-yl-1,2-oxazole;hydrochloride (CID 45264073) is 5-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-3-thiophen-2-yl-1,2-oxazole;hydrochloride.
What is the SMILES notation for 5-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-3-thiophen-2-yl-1,2-oxazole;hydrochloride?
The canonical SMILES for 5-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-3-thiophen-2-yl-1,2-oxazole;hydrochloride is CCOc1ccccc1N1CCN(CCCCc2cc(-c3cccs3)no2)CC1.Cl.
What is the InChIKey of 5-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-3-thiophen-2-yl-1,2-oxazole;hydrochloride?
The InChIKey is DJZRNJPOZHXUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2S.ClH/c1-2-27-22-10-4-3-9-21(22)26-15-13-25(14-16-26)12-6-5-8-19-18-20(24-28-19)23-11-7-17-29-23;/h3-4,7,9-11,17-18H,2,5-6,8,12-16H2,1H3;1H.
What are the key properties of 5-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-3-thiophen-2-yl-1,2-oxazole;hydrochloride?
5-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-3-thiophen-2-yl-1,2-oxazole;hydrochloride has a molecular weight of 448.03 g/mol, XLogP of 5.37, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-3-thiophen-2-yl-1,2-oxazole;hydrochloride is sourced from PubChem (CID 45264073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).