2-[4-[[5-(4-bromophenyl)thiophen-2-yl]methyl]piperazin-1-yl]acetic acid

C17H19BrN2O2S — CID 119134593

IUPAC2-[4-[[5-(4-bromophenyl)thiophen-2-yl]methyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(Cc2ccc(-c3ccc(Br)cc3)s2)CC1
InChIInChI=1S/C17H19BrN2O2S/c18-14-3-1-13(2-4-14)16-6-5-15(23-16)11-19-7-9-20(10-8-19)12-17(21)22/h1-6H,7-12H2,(H,21,22)
InChIKeyZAZZMWMUBYEORX-UHFFFAOYSA-N
MW395.32 g/mol
LogP3.38
Rot. Bonds5

About 2-[4-[[5-(4-bromophenyl)thiophen-2-yl]methyl]piperazin-1-yl]acetic acid

2-[4-[[5-(4-bromophenyl)thiophen-2-yl]methyl]piperazin-1-yl]acetic acid (PubChem CID 119134593) has the molecular formula C17H19BrN2O2S and a molecular weight of 395.32 g/mol. Its IUPAC name is 2-[4-[[5-(4-bromophenyl)thiophen-2-yl]methyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[5-(4-bromophenyl)thiophen-2-yl]methyl]piperazin-1-yl]acetic acid
PubChem CID119134593
Molecular FormulaC17H19BrN2O2S
Molecular Weight395.32 g/mol
Exact Mass394.04
IUPAC Name2-[4-[[5-(4-bromophenyl)thiophen-2-yl]methyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(Cc2ccc(-c3ccc(Br)cc3)s2)CC1
InChIInChI=1S/C17H19BrN2O2S/c18-14-3-1-13(2-4-14)16-6-5-15(23-16)11-19-7-9-20(10-8-19)12-17(21)22/h1-6H,7-12H2,(H,21,22)
InChIKeyZAZZMWMUBYEORX-UHFFFAOYSA-N
XLogP3.38
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.32
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-Bromothiophen-2-yl)-(3-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 3442640
1-[(5-Bromothiophen-2-yl)-(4-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 3971795
1-[(5-Bromothiophen-2-yl)-(2,4-difluorophenyl)methyl]piperidine-2-carboxylic acid
CID 4296784
1-[(5-Bromothiophen-2-yl)-(2-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 5177202
2-[4-[[5-(2-Fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]acetic acid
CID 119134551
2-[4-[[5-(2-Fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]propanoic acid
CID 119134554
2-[4-[[5-(3-Fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]acetic acid
CID 119134594
2-[4-[[5-(3-Fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]propanoic acid
CID 119134597
3-[4-[[5-(4-Bromophenyl)thiophen-2-yl]methyl]piperazin-1-yl]oxolan-2-one
CID 45881239
2-[[(Z)-3-(4-bromophenyl)-3-thiophen-2-ylprop-2-enyl]-methylamino]acetic acid
CID 18758595
(Z)-N-(1-(4-bromophenyl)-1-(3-thienyl)prop-1-en-3-yl)sarcosine
CID 18758598
2-[[3-(4-Bromophenyl)-3-thiophen-2-ylprop-2-enyl]-methylamino]acetic acid
CID 69488107

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(4-bromophenyl)thiophen-2-yl]methyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[[5-(4-bromophenyl)thiophen-2-yl]methyl]piperazin-1-yl]acetic acid (CID 119134593) is 2-[4-[[5-(4-bromophenyl)thiophen-2-yl]methyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[5-(4-bromophenyl)thiophen-2-yl]methyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[5-(4-bromophenyl)thiophen-2-yl]methyl]piperazin-1-yl]acetic acid is O=C(O)CN1CCN(Cc2ccc(-c3ccc(Br)cc3)s2)CC1.
What is the InChIKey of 2-[4-[[5-(4-bromophenyl)thiophen-2-yl]methyl]piperazin-1-yl]acetic acid?
The InChIKey is ZAZZMWMUBYEORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O2S/c18-14-3-1-13(2-4-14)16-6-5-15(23-16)11-19-7-9-20(10-8-19)12-17(21)22/h1-6H,7-12H2,(H,21,22).
What are the key properties of 2-[4-[[5-(4-bromophenyl)thiophen-2-yl]methyl]piperazin-1-yl]acetic acid?
2-[4-[[5-(4-bromophenyl)thiophen-2-yl]methyl]piperazin-1-yl]acetic acid has a molecular weight of 395.32 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(4-bromophenyl)thiophen-2-yl]methyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 119134593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).