1-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylic acid

C16H17BrN2O2S — CID 119907162

IUPAC1-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(Cc2csc(-c3cccc(Br)c3)n2)CC1
InChIInChI=1S/C16H17BrN2O2S/c17-13-3-1-2-12(8-13)15-18-14(10-22-15)9-19-6-4-11(5-7-19)16(20)21/h1-3,8,10-11H,4-7,9H2,(H,20,21)
InChIKeyFZULGGLKTPYGRI-UHFFFAOYSA-N
MW381.30 g/mol
LogP3.87
Rot. Bonds4

About 1-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylic acid

1-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylic acid (PubChem CID 119907162) has the molecular formula C16H17BrN2O2S and a molecular weight of 381.30 g/mol. Its IUPAC name is 1-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylic acid
PubChem CID119907162
Molecular FormulaC16H17BrN2O2S
Molecular Weight381.30 g/mol
Exact Mass380.02
IUPAC Name1-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(Cc2csc(-c3cccc(Br)c3)n2)CC1
InChIInChI=1S/C16H17BrN2O2S/c17-13-3-1-2-12(8-13)15-18-14(10-22-15)9-19-6-4-11(5-7-19)16(20)21/h1-3,8,10-11H,4-7,9H2,(H,20,21)
InChIKeyFZULGGLKTPYGRI-UHFFFAOYSA-N
XLogP3.87
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.30
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methyl]piperidin-4-ol
CID 33186793
(3S)-1-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidine-3-carboxamide
CID 97185843
1-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylic acid
CID 119907156
1-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylic acid
CID 119906545
phenyl-[1-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methanone
CID 16605883
1-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120782314
1-(azocan-1-yl)-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]ethanone
CID 55374619
[1-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidin-4-yl]-phenylmethanone
CID 51326235
1-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methyl]-4-methylpyrrolidin-3-amine;hydrochloride
CID 120908908
1-[[5-(3-bromophenyl)-1,3-oxazol-2-yl]methyl]piperidine-4-carboxylic acid
CID 119907505
1-[4-[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]piperazin-1-yl]-2-cyclopentylethanone
CID 55567637
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119563341

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylic acid (CID 119907162) is 1-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(Cc2csc(-c3cccc(Br)c3)n2)CC1.
What is the InChIKey of 1-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylic acid?
The InChIKey is FZULGGLKTPYGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2S/c17-13-3-1-2-12(8-13)15-18-14(10-22-15)9-19-6-4-11(5-7-19)16(20)21/h1-3,8,10-11H,4-7,9H2,(H,20,21).
What are the key properties of 1-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylic acid?
1-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylic acid has a molecular weight of 381.30 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 119907162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).