1-[(5-bromothiophen-2-yl)-(2,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid

C19H22BrNO2S — CID 4032833

IUPAC1-[(5-bromothiophen-2-yl)-(2,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid
SMILESCc1ccc(C)c(C(c2ccc(Br)s2)N2CCCCC2C(=O)O)c1
InChIInChI=1S/C19H22BrNO2S/c1-12-6-7-13(2)14(11-12)18(16-8-9-17(20)24-16)21-10-4-3-5-15(21)19(22)23/h6-9,11,15,18H,3-5,10H2,1-2H3,(H,22,23)
InChIKeyIOSVOYJRZIGOQJ-UHFFFAOYSA-N
MW408.36 g/mol
LogP5.16
Rot. Bonds4

About 1-[(5-bromothiophen-2-yl)-(2,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid

1-[(5-bromothiophen-2-yl)-(2,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 4032833) has the molecular formula C19H22BrNO2S and a molecular weight of 408.36 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)-(2,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)-(2,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid
PubChem CID4032833
Molecular FormulaC19H22BrNO2S
Molecular Weight408.36 g/mol
Exact Mass407.06
IUPAC Name1-[(5-bromothiophen-2-yl)-(2,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid
SMILESCc1ccc(C)c(C(c2ccc(Br)s2)N2CCCCC2C(=O)O)c1
InChIInChI=1S/C19H22BrNO2S/c1-12-6-7-13(2)14(11-12)18(16-8-9-17(20)24-16)21-10-4-3-5-15(21)19(22)23/h6-9,11,15,18H,3-5,10H2,1-2H3,(H,22,23)
InChIKeyIOSVOYJRZIGOQJ-UHFFFAOYSA-N
XLogP5.16
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.36
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-bromothiophen-2-yl)-(2-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 5177202
1-[(2,5-dimethylphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid
CID 4009296
1-[(5-bromothiophen-2-yl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid
CID 4262493
1-[(5-bromothiophen-2-yl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5130194
1-[(2,5-dimethylphenyl)-pyridin-3-ylmethyl]piperidine-2-carboxylic acid
CID 3942508
1-[(5-bromothiophen-2-yl)-(5-ethylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 4652876
1-[(5-bromothiophen-2-yl)-naphthalen-1-ylmethyl]pyrrolidine-2-carboxylic acid
CID 5211715
1-[1-(2,5-dimethylphenyl)ethyl]pyrrolidine-2-carboxylic acid
CID 4203254
1-[(5-bromothiophen-2-yl)-(2-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4024194
1-[1,3-benzothiazol-2-yl-(5-bromothiophen-2-yl)methyl]piperidine-2-carboxylic acid
CID 3935650
1-[(2-bromophenyl)-(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 3263120
1-[(5-methyl-2-pyridinyl)-(5-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
CID 5227467

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)-(2,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(5-bromothiophen-2-yl)-(2,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid (CID 4032833) is 1-[(5-bromothiophen-2-yl)-(2,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)-(2,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)-(2,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid is Cc1ccc(C)c(C(c2ccc(Br)s2)N2CCCCC2C(=O)O)c1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)-(2,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is IOSVOYJRZIGOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrNO2S/c1-12-6-7-13(2)14(11-12)18(16-8-9-17(20)24-16)21-10-4-3-5-15(21)19(22)23/h6-9,11,15,18H,3-5,10H2,1-2H3,(H,22,23).
What are the key properties of 1-[(5-bromothiophen-2-yl)-(2,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid?
1-[(5-bromothiophen-2-yl)-(2,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 408.36 g/mol, XLogP of 5.16, 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)-(2,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 4032833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).