2-[4-[1-(4-bromophenyl)propyl]piperazin-1-yl]-1,3-oxazole-4-carboxylic acid

C17H20BrN3O3 — CID 146134525

IUPAC2-[4-[1-(4-bromophenyl)propyl]piperazin-1-yl]-1,3-oxazole-4-carboxylic acid
SMILESCCC(c1ccc(Br)cc1)N1CCN(c2nc(C(=O)O)co2)CC1
InChIInChI=1S/C17H20BrN3O3/c1-2-15(12-3-5-13(18)6-4-12)20-7-9-21(10-8-20)17-19-14(11-24-17)16(22)23/h3-6,11,15H,2,7-10H2,1H3,(H,22,23)
InChIKeyOBWWRWPOFYLZCQ-UHFFFAOYSA-N
MW394.27 g/mol
LogP3.41
Rot. Bonds5

About 2-[4-[1-(4-bromophenyl)propyl]piperazin-1-yl]-1,3-oxazole-4-carboxylic acid

2-[4-[1-(4-bromophenyl)propyl]piperazin-1-yl]-1,3-oxazole-4-carboxylic acid (PubChem CID 146134525) has the molecular formula C17H20BrN3O3 and a molecular weight of 394.27 g/mol. Its IUPAC name is 2-[4-[1-(4-bromophenyl)propyl]piperazin-1-yl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[1-(4-bromophenyl)propyl]piperazin-1-yl]-1,3-oxazole-4-carboxylic acid
PubChem CID146134525
Molecular FormulaC17H20BrN3O3
Molecular Weight394.27 g/mol
Exact Mass393.07
IUPAC Name2-[4-[1-(4-bromophenyl)propyl]piperazin-1-yl]-1,3-oxazole-4-carboxylic acid
SMILESCCC(c1ccc(Br)cc1)N1CCN(c2nc(C(=O)O)co2)CC1
InChIInChI=1S/C17H20BrN3O3/c1-2-15(12-3-5-13(18)6-4-12)20-7-9-21(10-8-20)17-19-14(11-24-17)16(22)23/h3-6,11,15H,2,7-10H2,1H3,(H,22,23)
InChIKeyOBWWRWPOFYLZCQ-UHFFFAOYSA-N
XLogP3.41
TPSA69.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(4-bromophenyl)propyl]piperazin-1-yl]-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[4-[1-(4-bromophenyl)propyl]piperazin-1-yl]-1,3-oxazole-4-carboxylic acid (CID 146134525) is 2-[4-[1-(4-bromophenyl)propyl]piperazin-1-yl]-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[4-[1-(4-bromophenyl)propyl]piperazin-1-yl]-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[4-[1-(4-bromophenyl)propyl]piperazin-1-yl]-1,3-oxazole-4-carboxylic acid is CCC(c1ccc(Br)cc1)N1CCN(c2nc(C(=O)O)co2)CC1.
What is the InChIKey of 2-[4-[1-(4-bromophenyl)propyl]piperazin-1-yl]-1,3-oxazole-4-carboxylic acid?
The InChIKey is OBWWRWPOFYLZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O3/c1-2-15(12-3-5-13(18)6-4-12)20-7-9-21(10-8-20)17-19-14(11-24-17)16(22)23/h3-6,11,15H,2,7-10H2,1H3,(H,22,23).
What are the key properties of 2-[4-[1-(4-bromophenyl)propyl]piperazin-1-yl]-1,3-oxazole-4-carboxylic acid?
2-[4-[1-(4-bromophenyl)propyl]piperazin-1-yl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 394.27 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(4-bromophenyl)propyl]piperazin-1-yl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 146134525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).