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

C14H19BrN2O3S — CID 62657826

IUPAC1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]acetyl]piperidine-4-carboxylic acid
SMILESCN(CC(=O)N1CCC(C(=O)O)CC1)Cc1csc(Br)c1
InChIInChI=1S/C14H19BrN2O3S/c1-16(7-10-6-12(15)21-9-10)8-13(18)17-4-2-11(3-5-17)14(19)20/h6,9,11H,2-5,7-8H2,1H3,(H,19,20)
InChIKeyOHZZAZLWOXLUSP-UHFFFAOYSA-N
MW375.29 g/mol
LogP2.27
Rot. Bonds5

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

1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]acetyl]piperidine-4-carboxylic acid (PubChem CID 62657826) has the molecular formula C14H19BrN2O3S and a molecular weight of 375.29 g/mol. Its IUPAC name is 1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]acetyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]acetyl]piperidine-4-carboxylic acid
PubChem CID62657826
Molecular FormulaC14H19BrN2O3S
Molecular Weight375.29 g/mol
Exact Mass374.03
IUPAC Name1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]acetyl]piperidine-4-carboxylic acid
SMILESCN(CC(=O)N1CCC(C(=O)O)CC1)Cc1csc(Br)c1
InChIInChI=1S/C14H19BrN2O3S/c1-16(7-10-6-12(15)21-9-10)8-13(18)17-4-2-11(3-5-17)14(19)20/h6,9,11H,2-5,7-8H2,1H3,(H,19,20)
InChIKeyOHZZAZLWOXLUSP-UHFFFAOYSA-N
XLogP2.27
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.29
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-bromothiophene-3-carbonyl)piperidine-4-carboxylic acid
CID 43354162
1-[(5-bromothiophen-3-yl)methyl-methylamino]butan-2-one
CID 62039108
1-[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 54986829
N-[(5-bromothiophen-3-yl)methyl]-N-methylpiperidine-1-carboxamide
CID 78971404
N-[(5-bromothiophen-3-yl)methyl]-N-methylazepane-1-carboxamide
CID 79152022
1-[2-[(2-amino-2-oxoethyl)-methylamino]acetyl]piperidine-4-carboxylic acid
CID 62658956
1-[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]-3-methylpiperidine-2-carboxylic acid
CID 107071488
cis-(1R,3S)-3-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]cyclopentane-1-carboxylic acid
CID 106319508
2-[(5-bromothiophen-3-yl)methyl-methylamino]-N-(2-methylcyclohexyl)acetamide
CID 60585169
1-(azepan-1-yl)-2-[(4-bromophenyl)methyl-methylamino]ethanone
CID 78791393
1-[2-(N,2-dimethylanilino)acetyl]piperidine-4-carboxylic acid
CID 62657444
1-[2-(4-fluoro-N-methylanilino)acetyl]piperidine-4-carboxylic acid
CID 62657443

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]acetyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]acetyl]piperidine-4-carboxylic acid (CID 62657826) is 1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]acetyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]acetyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]acetyl]piperidine-4-carboxylic acid is CN(CC(=O)N1CCC(C(=O)O)CC1)Cc1csc(Br)c1.
What is the InChIKey of 1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]acetyl]piperidine-4-carboxylic acid?
The InChIKey is OHZZAZLWOXLUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3S/c1-16(7-10-6-12(15)21-9-10)8-13(18)17-4-2-11(3-5-17)14(19)20/h6,9,11H,2-5,7-8H2,1H3,(H,19,20).
What are the key properties of 1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]acetyl]piperidine-4-carboxylic acid?
1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]acetyl]piperidine-4-carboxylic acid has a molecular weight of 375.29 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]acetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 62657826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).