4-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-2-thiophen-2-yl-1,3-oxazole

C18H19FN3OS+ — CID 8704081

IUPAC4-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-2-thiophen-2-yl-1,3-oxazole
SMILESFc1ccc(N2CC[NH+](Cc3coc(-c4cccs4)n3)CC2)cc1
InChIInChI=1S/C18H18FN3OS/c19-14-3-5-16(6-4-14)22-9-7-21(8-10-22)12-15-13-23-18(20-15)17-2-1-11-24-17/h1-6,11,13H,7-10,12H2/p+1
InChIKeyCUHZBGJBZHCLRH-UHFFFAOYSA-O
MW344.44 g/mol
LogP2.45
Rot. Bonds4

About 4-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-2-thiophen-2-yl-1,3-oxazole

4-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-2-thiophen-2-yl-1,3-oxazole (PubChem CID 8704081) has the molecular formula C18H19FN3OS+ and a molecular weight of 344.44 g/mol. Its IUPAC name is 4-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-2-thiophen-2-yl-1,3-oxazole.

Molecular Properties

Compound Name4-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-2-thiophen-2-yl-1,3-oxazole
PubChem CID8704081
Molecular FormulaC18H19FN3OS+
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name4-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-2-thiophen-2-yl-1,3-oxazole
SMILESFc1ccc(N2CC[NH+](Cc3coc(-c4cccs4)n3)CC2)cc1
InChIInChI=1S/C18H18FN3OS/c19-14-3-5-16(6-4-14)22-9-7-21(8-10-22)12-15-13-23-18(20-15)17-2-1-11-24-17/h1-6,11,13H,7-10,12H2/p+1
InChIKeyCUHZBGJBZHCLRH-UHFFFAOYSA-O
XLogP2.45
TPSA33.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-2-thiophen-2-yl-1,3-oxazole?
The IUPAC name of 4-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-2-thiophen-2-yl-1,3-oxazole (CID 8704081) is 4-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-2-thiophen-2-yl-1,3-oxazole.
What is the SMILES notation for 4-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-2-thiophen-2-yl-1,3-oxazole?
The canonical SMILES for 4-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-2-thiophen-2-yl-1,3-oxazole is Fc1ccc(N2CC[NH+](Cc3coc(-c4cccs4)n3)CC2)cc1.
What is the InChIKey of 4-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-2-thiophen-2-yl-1,3-oxazole?
The InChIKey is CUHZBGJBZHCLRH-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18FN3OS/c19-14-3-5-16(6-4-14)22-9-7-21(8-10-22)12-15-13-23-18(20-15)17-2-1-11-24-17/h1-6,11,13H,7-10,12H2/p+1.
What are the key properties of 4-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-2-thiophen-2-yl-1,3-oxazole?
4-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-2-thiophen-2-yl-1,3-oxazole has a molecular weight of 344.44 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-2-thiophen-2-yl-1,3-oxazole is sourced from PubChem (CID 8704081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).