1-[(5-bromothiophen-2-yl)-(4-methylphenyl)methyl]piperidine-3-carboxylic acid

C18H20BrNO2S — CID 4287184

IUPAC1-[(5-bromothiophen-2-yl)-(4-methylphenyl)methyl]piperidine-3-carboxylic acid
SMILESCc1ccc(C(c2ccc(Br)s2)N2CCCC(C(=O)O)C2)cc1
InChIInChI=1S/C18H20BrNO2S/c1-12-4-6-13(7-5-12)17(15-8-9-16(19)23-15)20-10-2-3-14(11-20)18(21)22/h4-9,14,17H,2-3,10-11H2,1H3,(H,21,22)
InChIKeyJABYKVUOASEYCM-UHFFFAOYSA-N
MW394.33 g/mol
LogP4.71
Rot. Bonds4

About 1-[(5-bromothiophen-2-yl)-(4-methylphenyl)methyl]piperidine-3-carboxylic acid

1-[(5-bromothiophen-2-yl)-(4-methylphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 4287184) has the molecular formula C18H20BrNO2S and a molecular weight of 394.33 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)-(4-methylphenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)-(4-methylphenyl)methyl]piperidine-3-carboxylic acid
PubChem CID4287184
Molecular FormulaC18H20BrNO2S
Molecular Weight394.33 g/mol
Exact Mass393.04
IUPAC Name1-[(5-bromothiophen-2-yl)-(4-methylphenyl)methyl]piperidine-3-carboxylic acid
SMILESCc1ccc(C(c2ccc(Br)s2)N2CCCC(C(=O)O)C2)cc1
InChIInChI=1S/C18H20BrNO2S/c1-12-4-6-13(7-5-12)17(15-8-9-16(19)23-15)20-10-2-3-14(11-20)18(21)22/h4-9,14,17H,2-3,10-11H2,1H3,(H,21,22)
InChIKeyJABYKVUOASEYCM-UHFFFAOYSA-N
XLogP4.71
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.33
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(5-bromothiophen-2-yl)-(4-methylphenyl)methyl]piperidine-3-carboxylic 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

1-[(5-bromothiophen-2-yl)-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid
CID 3915873
1-[(5-chlorothiophen-2-yl)-(4-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 4316282
1-[(5-bromothiophen-2-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4299523
1-[(5-bromothiophen-2-yl)-(2-chlorophenyl)methyl]piperidine-3-carboxylic acid
CID 5031214
1-[(2-bromo-4,5-dimethoxyphenyl)-(5-bromothiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 3554128
1-[(3-methylphenyl)-(4-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 3559410
1-[(5-bromothiophen-2-yl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5039045
1-[(5-bromothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 5238577
1-[(5-bromo-2-ethoxyphenyl)-(5-bromothiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 4272806
1-[(5-bromothiophen-2-yl)-(4-chlorophenyl)methyl]piperidine-4-carboxylic acid
CID 4043746
1-[(4-methylsulfanylphenyl)-(4-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 3465094
(3R)-1-[(2R)-2-(5-bromothiophen-2-yl)propanoyl]piperidine-3-carboxylic acid
CID 129382499

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)-(4-methylphenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(5-bromothiophen-2-yl)-(4-methylphenyl)methyl]piperidine-3-carboxylic acid (CID 4287184) is 1-[(5-bromothiophen-2-yl)-(4-methylphenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)-(4-methylphenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)-(4-methylphenyl)methyl]piperidine-3-carboxylic acid is Cc1ccc(C(c2ccc(Br)s2)N2CCCC(C(=O)O)C2)cc1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)-(4-methylphenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is JABYKVUOASEYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO2S/c1-12-4-6-13(7-5-12)17(15-8-9-16(19)23-15)20-10-2-3-14(11-20)18(21)22/h4-9,14,17H,2-3,10-11H2,1H3,(H,21,22).
What are the key properties of 1-[(5-bromothiophen-2-yl)-(4-methylphenyl)methyl]piperidine-3-carboxylic acid?
1-[(5-bromothiophen-2-yl)-(4-methylphenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 394.33 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)-(4-methylphenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 4287184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).