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

C19H21Br2NO4S — CID 3554128

IUPAC1-[(2-bromo-4,5-dimethoxyphenyl)-(5-bromothiophen-2-yl)methyl]piperidine-3-carboxylic acid
SMILESCOc1cc(Br)c(C(c2ccc(Br)s2)N2CCCC(C(=O)O)C2)cc1OC
InChIInChI=1S/C19H21Br2NO4S/c1-25-14-8-12(13(20)9-15(14)26-2)18(16-5-6-17(21)27-16)22-7-3-4-11(10-22)19(23)24/h5-6,8-9,11,18H,3-4,7,10H2,1-2H3,(H,23,24)
InChIKeyYWYXQBUHQCXBAO-UHFFFAOYSA-N
MW519.26 g/mol
LogP5.18
Rot. Bonds6

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

1-[(2-bromo-4,5-dimethoxyphenyl)-(5-bromothiophen-2-yl)methyl]piperidine-3-carboxylic acid (PubChem CID 3554128) has the molecular formula C19H21Br2NO4S and a molecular weight of 519.26 g/mol. Its IUPAC name is 1-[(2-bromo-4,5-dimethoxyphenyl)-(5-bromothiophen-2-yl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-bromo-4,5-dimethoxyphenyl)-(5-bromothiophen-2-yl)methyl]piperidine-3-carboxylic acid
PubChem CID3554128
Molecular FormulaC19H21Br2NO4S
Molecular Weight519.26 g/mol
Exact Mass516.96
IUPAC Name1-[(2-bromo-4,5-dimethoxyphenyl)-(5-bromothiophen-2-yl)methyl]piperidine-3-carboxylic acid
SMILESCOc1cc(Br)c(C(c2ccc(Br)s2)N2CCCC(C(=O)O)C2)cc1OC
InChIInChI=1S/C19H21Br2NO4S/c1-25-14-8-12(13(20)9-15(14)26-2)18(16-5-6-17(21)27-16)22-7-3-4-11(10-22)19(23)24/h5-6,8-9,11,18H,3-4,7,10H2,1-2H3,(H,23,24)
InChIKeyYWYXQBUHQCXBAO-UHFFFAOYSA-N
XLogP5.18
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.26
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(2-bromo-4,5-dimethoxyphenyl)-(5-bromothiophen-2-yl)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)-(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5039045
1-[(5-bromothiophen-2-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4299523
1-[(2-bromo-4,5-dimethoxyphenyl)-(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4991113
1-[(5-bromo-2-ethoxyphenyl)-(5-bromothiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 4272806
1-[(5-bromothiophen-2-yl)-(2-chlorophenyl)methyl]piperidine-3-carboxylic acid
CID 5031214
1-[(5-bromothiophen-2-yl)-(4-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 4287184
1-[(5-bromothiophen-2-yl)-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid
CID 3915873
1-[(5-bromothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 5238577
1-[(5-methylthiophen-2-yl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4272913
1-[(5-chlorothiophen-2-yl)-(5-fluoro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4684788
1-[phenyl-(2,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3973428
1-[(2,6-dimethoxyphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 4242446

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4,5-dimethoxyphenyl)-(5-bromothiophen-2-yl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(2-bromo-4,5-dimethoxyphenyl)-(5-bromothiophen-2-yl)methyl]piperidine-3-carboxylic acid (CID 3554128) is 1-[(2-bromo-4,5-dimethoxyphenyl)-(5-bromothiophen-2-yl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-bromo-4,5-dimethoxyphenyl)-(5-bromothiophen-2-yl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-bromo-4,5-dimethoxyphenyl)-(5-bromothiophen-2-yl)methyl]piperidine-3-carboxylic acid is COc1cc(Br)c(C(c2ccc(Br)s2)N2CCCC(C(=O)O)C2)cc1OC.
What is the InChIKey of 1-[(2-bromo-4,5-dimethoxyphenyl)-(5-bromothiophen-2-yl)methyl]piperidine-3-carboxylic acid?
The InChIKey is YWYXQBUHQCXBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Br2NO4S/c1-25-14-8-12(13(20)9-15(14)26-2)18(16-5-6-17(21)27-16)22-7-3-4-11(10-22)19(23)24/h5-6,8-9,11,18H,3-4,7,10H2,1-2H3,(H,23,24).
What are the key properties of 1-[(2-bromo-4,5-dimethoxyphenyl)-(5-bromothiophen-2-yl)methyl]piperidine-3-carboxylic acid?
1-[(2-bromo-4,5-dimethoxyphenyl)-(5-bromothiophen-2-yl)methyl]piperidine-3-carboxylic acid has a molecular weight of 519.26 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-4,5-dimethoxyphenyl)-(5-bromothiophen-2-yl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 3554128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).