2-[1-[(5-bromothiophen-2-yl)methyl]piperidin-4-yl]acetic acid

C12H16BrNO2S — CID 79608935

IUPAC2-[1-[(5-bromothiophen-2-yl)methyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(Cc2ccc(Br)s2)CC1
InChIInChI=1S/C12H16BrNO2S/c13-11-2-1-10(17-11)8-14-5-3-9(4-6-14)7-12(15)16/h1-2,9H,3-8H2,(H,15,16)
InChIKeyXCMLDZTUGPSVMC-UHFFFAOYSA-N
MW318.24 g/mol
LogP3.20
Rot. Bonds4

About 2-[1-[(5-bromothiophen-2-yl)methyl]piperidin-4-yl]acetic acid

2-[1-[(5-bromothiophen-2-yl)methyl]piperidin-4-yl]acetic acid (PubChem CID 79608935) has the molecular formula C12H16BrNO2S and a molecular weight of 318.24 g/mol. Its IUPAC name is 2-[1-[(5-bromothiophen-2-yl)methyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(5-bromothiophen-2-yl)methyl]piperidin-4-yl]acetic acid
PubChem CID79608935
Molecular FormulaC12H16BrNO2S
Molecular Weight318.24 g/mol
Exact Mass317.01
IUPAC Name2-[1-[(5-bromothiophen-2-yl)methyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(Cc2ccc(Br)s2)CC1
InChIInChI=1S/C12H16BrNO2S/c13-11-2-1-10(17-11)8-14-5-3-9(4-6-14)7-12(15)16/h1-2,9H,3-8H2,(H,15,16)
InChIKeyXCMLDZTUGPSVMC-UHFFFAOYSA-N
XLogP3.20
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[1-[(5-bromothiophen-2-yl)methyl]piperidin-4-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[1-[(5-bromothiophen-2-yl)methyl]piperidin-4-yl]methyl]propan-1-amine
CID 62592209
1-[(5-bromothiophen-2-yl)methyl]piperidine-3,4-dicarboxylic acid
CID 112568140
1-[(5-bromothiophen-2-yl)methyl]-N-methylpiperidine-4-carboxamide
CID 48542178
N-[1-[(5-bromothiophen-2-yl)methyl]piperidin-4-yl]acetamide
CID 49437929
2-[1-[(4-bromophenyl)methyl]piperidin-4-yl]acetic acid
CID 79606346
2-[1-[(5-bromothiophen-2-yl)methyl]pyrrolidin-3-yl]ethanol
CID 115648359
1-[(5-bromothiophen-2-yl)methyl]-4-(cyclopropylmethyl)piperazine
CID 54944633
1-[(5-bromothiophen-2-yl)methyl]-3-ethylpyrrolidine
CID 115688536
5-[[4-(2-amino-2-oxoethyl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid
CID 63377926
1-[1-[(5-bromothiophen-2-yl)methyl]piperidin-4-yl]ethanol
CID 103656926
2-[1-[(4,5-dibromothiophen-2-yl)methyl]pyrrolidin-3-yl]acetic acid
CID 102845145
2-[1-[1-(5-bromothiophen-2-yl)ethyl]piperidin-4-yl]acetic acid
CID 79606534

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-bromothiophen-2-yl)methyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[(5-bromothiophen-2-yl)methyl]piperidin-4-yl]acetic acid (CID 79608935) is 2-[1-[(5-bromothiophen-2-yl)methyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[(5-bromothiophen-2-yl)methyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[(5-bromothiophen-2-yl)methyl]piperidin-4-yl]acetic acid is O=C(O)CC1CCN(Cc2ccc(Br)s2)CC1.
What is the InChIKey of 2-[1-[(5-bromothiophen-2-yl)methyl]piperidin-4-yl]acetic acid?
The InChIKey is XCMLDZTUGPSVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2S/c13-11-2-1-10(17-11)8-14-5-3-9(4-6-14)7-12(15)16/h1-2,9H,3-8H2,(H,15,16).
What are the key properties of 2-[1-[(5-bromothiophen-2-yl)methyl]piperidin-4-yl]acetic acid?
2-[1-[(5-bromothiophen-2-yl)methyl]piperidin-4-yl]acetic acid has a molecular weight of 318.24 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-bromothiophen-2-yl)methyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 79608935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).