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

C21H26ClN3OS — CID 45259643

IUPAC5-[4-(4-phenylpiperazin-1-yl)butyl]-3-thiophen-2-yl-1,2-oxazole;hydrochloride
SMILESCl.c1ccc(N2CCN(CCCCc3cc(-c4cccs4)no3)CC2)cc1
InChIInChI=1S/C21H25N3OS.ClH/c1-2-7-18(8-3-1)24-14-12-23(13-15-24)11-5-4-9-19-17-20(22-25-19)21-10-6-16-26-21;/h1-3,6-8,10,16-17H,4-5,9,11-15H2;1H
InChIKeyQCKGYXVPFNYGPA-UHFFFAOYSA-N
MW403.98 g/mol
LogP4.97
Rot. Bonds7

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

5-[4-(4-phenylpiperazin-1-yl)butyl]-3-thiophen-2-yl-1,2-oxazole;hydrochloride (PubChem CID 45259643) has the molecular formula C21H26ClN3OS and a molecular weight of 403.98 g/mol. Its IUPAC name is 5-[4-(4-phenylpiperazin-1-yl)butyl]-3-thiophen-2-yl-1,2-oxazole;hydrochloride.

Molecular Properties

Compound Name5-[4-(4-phenylpiperazin-1-yl)butyl]-3-thiophen-2-yl-1,2-oxazole;hydrochloride
PubChem CID45259643
Molecular FormulaC21H26ClN3OS
Molecular Weight403.98 g/mol
Exact Mass403.15
IUPAC Name5-[4-(4-phenylpiperazin-1-yl)butyl]-3-thiophen-2-yl-1,2-oxazole;hydrochloride
SMILESCl.c1ccc(N2CCN(CCCCc3cc(-c4cccs4)no3)CC2)cc1
InChIInChI=1S/C21H25N3OS.ClH/c1-2-7-18(8-3-1)24-14-12-23(13-15-24)11-5-4-9-19-17-20(22-25-19)21-10-6-16-26-21;/h1-3,6-8,10,16-17H,4-5,9,11-15H2;1H
InChIKeyQCKGYXVPFNYGPA-UHFFFAOYSA-N
XLogP4.97
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.98
LogP ≤ 54.97
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-Fluorophenyl)-4-[(5-thien-2-ylisoxazol-3-yl)carbonyl]piperazine
CID 3239954
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-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
5-[4-[4-(2-Ethoxyphenyl)piperazin-1-yl]butyl]-3-thiophen-2-yl-1,2-oxazole;hydrochloride
CID 45264073
1-Phenyl-4-({5-[3-(trifluoromethyl)isoxazol-5-yl]thien-2-yl}sulfonyl)piperazine
CID 2823120
1-(4-Fluorophenyl)-4-({5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl}sulfonyl)piperazine
CID 16025246
1-Phenyl-4-[(5-thien-2-ylisoxazol-3-yl)carbonyl]piperazine
CID 3237496
N-phenyl-5-[1-(thiophene-2-carbonyl)piperidin-3-yl]-1,2-oxazole-3-carboxamide
CID 46943933
N-phenyl-5-[1-(thiophene-2-carbonyl)piperidin-2-yl]-1,2-oxazole-3-carboxamide
CID 49790526
1-Piperidineacetamide, N-(3-(2-thienyl)-5-isoxazolyl)-, monohydrochloride
CID 216885
N-(4-piperidin-1-ylphenyl)-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide
CID 2814752

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-phenylpiperazin-1-yl)butyl]-3-thiophen-2-yl-1,2-oxazole;hydrochloride?
The IUPAC name of 5-[4-(4-phenylpiperazin-1-yl)butyl]-3-thiophen-2-yl-1,2-oxazole;hydrochloride (CID 45259643) is 5-[4-(4-phenylpiperazin-1-yl)butyl]-3-thiophen-2-yl-1,2-oxazole;hydrochloride.
What is the SMILES notation for 5-[4-(4-phenylpiperazin-1-yl)butyl]-3-thiophen-2-yl-1,2-oxazole;hydrochloride?
The canonical SMILES for 5-[4-(4-phenylpiperazin-1-yl)butyl]-3-thiophen-2-yl-1,2-oxazole;hydrochloride is Cl.c1ccc(N2CCN(CCCCc3cc(-c4cccs4)no3)CC2)cc1.
What is the InChIKey of 5-[4-(4-phenylpiperazin-1-yl)butyl]-3-thiophen-2-yl-1,2-oxazole;hydrochloride?
The InChIKey is QCKGYXVPFNYGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3OS.ClH/c1-2-7-18(8-3-1)24-14-12-23(13-15-24)11-5-4-9-19-17-20(22-25-19)21-10-6-16-26-21;/h1-3,6-8,10,16-17H,4-5,9,11-15H2;1H.
What are the key properties of 5-[4-(4-phenylpiperazin-1-yl)butyl]-3-thiophen-2-yl-1,2-oxazole;hydrochloride?
5-[4-(4-phenylpiperazin-1-yl)butyl]-3-thiophen-2-yl-1,2-oxazole;hydrochloride has a molecular weight of 403.98 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-phenylpiperazin-1-yl)butyl]-3-thiophen-2-yl-1,2-oxazole;hydrochloride is sourced from PubChem (CID 45259643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).