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

C18H20BrNO2S2 — CID 3915873

IUPAC1-[(5-bromothiophen-2-yl)-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid
SMILESCSc1ccc(C(c2ccc(Br)s2)N2CCCC(C(=O)O)C2)cc1
InChIInChI=1S/C18H20BrNO2S2/c1-23-14-6-4-12(5-7-14)17(15-8-9-16(19)24-15)20-10-2-3-13(11-20)18(21)22/h4-9,13,17H,2-3,10-11H2,1H3,(H,21,22)
InChIKeyIFOZRIILBDRBKY-UHFFFAOYSA-N
MW426.40 g/mol
LogP5.12
Rot. Bonds5

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

1-[(5-bromothiophen-2-yl)-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 3915873) has the molecular formula C18H20BrNO2S2 and a molecular weight of 426.40 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid
PubChem CID3915873
Molecular FormulaC18H20BrNO2S2
Molecular Weight426.40 g/mol
Exact Mass425.01
IUPAC Name1-[(5-bromothiophen-2-yl)-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid
SMILESCSc1ccc(C(c2ccc(Br)s2)N2CCCC(C(=O)O)C2)cc1
InChIInChI=1S/C18H20BrNO2S2/c1-23-14-6-4-12(5-7-14)17(15-8-9-16(19)24-15)20-10-2-3-13(11-20)18(21)22/h4-9,13,17H,2-3,10-11H2,1H3,(H,21,22)
InChIKeyIFOZRIILBDRBKY-UHFFFAOYSA-N
XLogP5.12
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.40
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(5-bromothiophen-2-yl)-(4-methylsulfanylphenyl)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-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 4287184
1-[(4-methylsulfanylphenyl)-(4-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 3465094
1-[(5-bromothiophen-2-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4299523
1-[(2-bromo-4,5-dimethoxyphenyl)-(5-bromothiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 3554128
1-[(5-bromothiophen-2-yl)-(2-chlorophenyl)methyl]piperidine-3-carboxylic acid
CID 5031214
1-[(5-chlorothiophen-2-yl)-(4-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 4316282
1-[(4-methylsulfanylphenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid
CID 4271286
1-[(4-methylsulfanylphenyl)-naphthalen-1-ylmethyl]piperidine-3-carboxylic acid
CID 3663021
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

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(5-bromothiophen-2-yl)-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid (CID 3915873) is 1-[(5-bromothiophen-2-yl)-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid is CSc1ccc(C(c2ccc(Br)s2)N2CCCC(C(=O)O)C2)cc1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is IFOZRIILBDRBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO2S2/c1-23-14-6-4-12(5-7-14)17(15-8-9-16(19)24-15)20-10-2-3-13(11-20)18(21)22/h4-9,13,17H,2-3,10-11H2,1H3,(H,21,22).
What are the key properties of 1-[(5-bromothiophen-2-yl)-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid?
1-[(5-bromothiophen-2-yl)-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 426.40 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 3915873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).