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

C22H28ClN3OS — CID 45259631

IUPAC5-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-3-thiophen-2-yl-1,2-oxazole;hydrochloride
SMILESCc1ccccc1N1CCN(CCCCc2cc(-c3cccs3)no2)CC1.Cl
InChIInChI=1S/C22H27N3OS.ClH/c1-18-7-2-3-9-21(18)25-14-12-24(13-15-25)11-5-4-8-19-17-20(23-26-19)22-10-6-16-27-22;/h2-3,6-7,9-10,16-17H,4-5,8,11-15H2,1H3;1H
InChIKeyRZFKCRKQWGLCCW-UHFFFAOYSA-N
MW418.01 g/mol
LogP5.28
Rot. Bonds7

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

5-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-3-thiophen-2-yl-1,2-oxazole;hydrochloride (PubChem CID 45259631) has the molecular formula C22H28ClN3OS and a molecular weight of 418.01 g/mol. Its IUPAC name is 5-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-3-thiophen-2-yl-1,2-oxazole;hydrochloride.

Molecular Properties

Compound Name5-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-3-thiophen-2-yl-1,2-oxazole;hydrochloride
PubChem CID45259631
Molecular FormulaC22H28ClN3OS
Molecular Weight418.01 g/mol
Exact Mass417.16
IUPAC Name5-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-3-thiophen-2-yl-1,2-oxazole;hydrochloride
SMILESCc1ccccc1N1CCN(CCCCc2cc(-c3cccs3)no2)CC1.Cl
InChIInChI=1S/C22H27N3OS.ClH/c1-18-7-2-3-9-21(18)25-14-12-24(13-15-25)11-5-4-8-19-17-20(23-26-19)22-10-6-16-27-22;/h2-3,6-7,9-10,16-17H,4-5,8,11-15H2,1H3;1H
InChIKeyRZFKCRKQWGLCCW-UHFFFAOYSA-N
XLogP5.28
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.01
LogP ≤ 55.28
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

1-[4-(4-{[5-(3-Methyl-1,2-oxazol-5-YL)thiophen-2-YL]sulfonyl}piperazin-1-YL)phenyl]ethan-1-one
CID 16025009
1-(2,5-Dimethylphenyl)-4-{[5-(3-methyl-1,2-oxazol-5-YL)thiophen-2-YL]sulfonyl}piperazine
CID 20936213
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-Benzhydrylpiperazin-1-yl)butyl]-3-thiophen-2-yl-1,2-oxazole;hydrochloride
CID 45259657
3-Phenyl-5-[4-(4-phenylpiperazin-1-yl)butyl]-1,2-oxazole;hydrochloride
CID 45264109
5-[4-[4-(2-Methylphenyl)piperazin-1-yl]butyl]-3-phenyl-1,2-oxazole;hydrochloride
CID 45266055
1-(2,5-Dimethylphenyl)-4-({5-[5-(trifluoromethyl)-1,2-oxazol-3-YL]thiophen-2-YL}sulfonyl)piperazine
CID 16025219
1-{4-[4-({5-[5-(Trifluoromethyl)-1,2-oxazol-3-YL]thiophen-2-YL}sulfonyl)piperazin-1-YL]phenyl}ethan-1-one
CID 2813830
1-[5-(Thiophen-2-YL)-1,2-oxazole-3-carbonyl]-1,2,3,4-tetrahydroquinoline
CID 5309383
N-phenyl-5-[1-(thiophene-2-carbonyl)piperidin-3-yl]-1,2-oxazole-3-carboxamide
CID 46943933
3,5-Dimethyl-4-(((2-(4-(o-tolyl)piperazin-1-yl)ethyl)thio)methyl)isoxazole
CID 122512178

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-3-thiophen-2-yl-1,2-oxazole;hydrochloride?
The IUPAC name of 5-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-3-thiophen-2-yl-1,2-oxazole;hydrochloride (CID 45259631) is 5-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-3-thiophen-2-yl-1,2-oxazole;hydrochloride.
What is the SMILES notation for 5-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-3-thiophen-2-yl-1,2-oxazole;hydrochloride?
The canonical SMILES for 5-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-3-thiophen-2-yl-1,2-oxazole;hydrochloride is Cc1ccccc1N1CCN(CCCCc2cc(-c3cccs3)no2)CC1.Cl.
What is the InChIKey of 5-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-3-thiophen-2-yl-1,2-oxazole;hydrochloride?
The InChIKey is RZFKCRKQWGLCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3OS.ClH/c1-18-7-2-3-9-21(18)25-14-12-24(13-15-25)11-5-4-8-19-17-20(23-26-19)22-10-6-16-27-22;/h2-3,6-7,9-10,16-17H,4-5,8,11-15H2,1H3;1H.
What are the key properties of 5-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-3-thiophen-2-yl-1,2-oxazole;hydrochloride?
5-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-3-thiophen-2-yl-1,2-oxazole;hydrochloride has a molecular weight of 418.01 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-3-thiophen-2-yl-1,2-oxazole;hydrochloride is sourced from PubChem (CID 45259631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).