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

C28H32ClN3OS — CID 45259657

IUPAC5-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-thiophen-2-yl-1,2-oxazole;hydrochloride
SMILESCl.c1ccc(C(c2ccccc2)N2CCN(CCCCc3cc(-c4cccs4)no3)CC2)cc1
InChIInChI=1S/C28H31N3OS.ClH/c1-3-10-23(11-4-1)28(24-12-5-2-6-13-24)31-19-17-30(18-20-31)16-8-7-14-25-22-26(29-32-25)27-15-9-21-33-27;/h1-6,9-13,15,21-22,28H,7-8,14,16-20H2;1H
InChIKeyPVTZGIYFKUTIEP-UHFFFAOYSA-N
MW494.10 g/mol
LogP6.55
Rot. Bonds9

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

5-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-thiophen-2-yl-1,2-oxazole;hydrochloride (PubChem CID 45259657) has the molecular formula C28H32ClN3OS and a molecular weight of 494.10 g/mol. Its IUPAC name is 5-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-thiophen-2-yl-1,2-oxazole;hydrochloride.

Molecular Properties

Compound Name5-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-thiophen-2-yl-1,2-oxazole;hydrochloride
PubChem CID45259657
Molecular FormulaC28H32ClN3OS
Molecular Weight494.10 g/mol
Exact Mass493.20
IUPAC Name5-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-thiophen-2-yl-1,2-oxazole;hydrochloride
SMILESCl.c1ccc(C(c2ccccc2)N2CCN(CCCCc3cc(-c4cccs4)no3)CC2)cc1
InChIInChI=1S/C28H31N3OS.ClH/c1-3-10-23(11-4-1)28(24-12-5-2-6-13-24)31-19-17-30(18-20-31)16-8-7-14-25-22-26(29-32-25)27-15-9-21-33-27;/h1-6,9-13,15,21-22,28H,7-8,14,16-20H2;1H
InChIKeyPVTZGIYFKUTIEP-UHFFFAOYSA-N
XLogP6.55
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.10
LogP ≤ 56.55
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

4-(Diphenylmethyl)piperazinyl 5-(2-thienyl)isoxazol-3-yl ketone
CID 9551034
5-[4-[4-(2-Methylphenyl)piperazin-1-yl]butyl]-3-thiophen-2-yl-1,2-oxazole;hydrochloride
CID 45259631
5-[4-(4-Phenylpiperazin-1-yl)butyl]-3-thiophen-2-yl-1,2-oxazole;hydrochloride
CID 45259643
5-[4-(4-Benzhydrylpiperazin-1-yl)butyl]-3-(4-fluorophenyl)-1,2-oxazole;hydrochloride
CID 45264072
5-[4-(4-Benzhydrylpiperazin-1-yl)butyl]-3-phenyl-1,2-oxazole;hydrochloride
CID 45264093
3-Phenyl-5-[4-(4-phenylpiperazin-1-yl)butyl]-1,2-oxazole;hydrochloride
CID 45264109
US10745401, Example 126
CID 146641139
N-benzyl-5-[1-(thiophene-2-carbonyl)piperidin-3-yl]-1,2-oxazole-3-carboxamide
CID 49778206
2-[(3R,4S)-3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 25313660
2-[(3R,4S)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 26743127
5-Methyl-3-(1-{[4-(methylsulfanyl)phenyl]methyl}pyrrolidin-2-YL)-1,2-oxazole
CID 46366528
5-(Propan-2-YL)-3-{1-[(thiophen-2-YL)methyl]pyrrolidin-2-YL}-1,2-oxazole
CID 46366599

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-thiophen-2-yl-1,2-oxazole;hydrochloride?
The IUPAC name of 5-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-thiophen-2-yl-1,2-oxazole;hydrochloride (CID 45259657) is 5-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-thiophen-2-yl-1,2-oxazole;hydrochloride.
What is the SMILES notation for 5-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-thiophen-2-yl-1,2-oxazole;hydrochloride?
The canonical SMILES for 5-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-thiophen-2-yl-1,2-oxazole;hydrochloride is Cl.c1ccc(C(c2ccccc2)N2CCN(CCCCc3cc(-c4cccs4)no3)CC2)cc1.
What is the InChIKey of 5-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-thiophen-2-yl-1,2-oxazole;hydrochloride?
The InChIKey is PVTZGIYFKUTIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3OS.ClH/c1-3-10-23(11-4-1)28(24-12-5-2-6-13-24)31-19-17-30(18-20-31)16-8-7-14-25-22-26(29-32-25)27-15-9-21-33-27;/h1-6,9-13,15,21-22,28H,7-8,14,16-20H2;1H.
What are the key properties of 5-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-thiophen-2-yl-1,2-oxazole;hydrochloride?
5-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-thiophen-2-yl-1,2-oxazole;hydrochloride has a molecular weight of 494.10 g/mol, XLogP of 6.55, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-thiophen-2-yl-1,2-oxazole;hydrochloride is sourced from PubChem (CID 45259657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).