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

C12H16BrN3O3S — CID 122016032

IUPAC1-[(5-bromo-4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]piperidine-4-carboxylic acid
SMILESCc1nc(CNC(=O)N2CCC(C(=O)O)CC2)sc1Br
InChIInChI=1S/C12H16BrN3O3S/c1-7-10(13)20-9(15-7)6-14-12(19)16-4-2-8(3-5-16)11(17)18/h8H,2-6H2,1H3,(H,14,19)(H,17,18)
InChIKeyNVZTZGLBDSLPMO-UHFFFAOYSA-N
MW362.25 g/mol
LogP2.22
Rot. Bonds3

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

1-[(5-bromo-4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]piperidine-4-carboxylic acid (PubChem CID 122016032) has the molecular formula C12H16BrN3O3S and a molecular weight of 362.25 g/mol. Its IUPAC name is 1-[(5-bromo-4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromo-4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]piperidine-4-carboxylic acid
PubChem CID122016032
Molecular FormulaC12H16BrN3O3S
Molecular Weight362.25 g/mol
Exact Mass361.01
IUPAC Name1-[(5-bromo-4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]piperidine-4-carboxylic acid
SMILESCc1nc(CNC(=O)N2CCC(C(=O)O)CC2)sc1Br
InChIInChI=1S/C12H16BrN3O3S/c1-7-10(13)20-9(15-7)6-14-12(19)16-4-2-8(3-5-16)11(17)18/h8H,2-6H2,1H3,(H,14,19)(H,17,18)
InChIKeyNVZTZGLBDSLPMO-UHFFFAOYSA-N
XLogP2.22
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-2-[[(3-methylpyrrolidine-1-carbonyl)amino]methyl]-1,3-thiazole-5-carboxylic acid
CID 63629705
1-[(5-ethylthiophen-2-yl)methylcarbamoyl]piperidine-4-carboxylic acid
CID 106005646
4-methyl-2-[[(3-methylpiperidine-1-carbonyl)amino]methyl]-1,3-thiazole-5-carboxylic acid
CID 63630024
3-[(5-bromo-4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]propanoic acid
CID 122016033
1-(pyridin-2-ylmethylcarbamoyl)piperidine-4-carboxylic acid
CID 43318535
2-[(1,4-diazepane-1-carbonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63629859
(3R)-1-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 81120311
1-[(2,6-dimethoxy-3-pyridinyl)methylcarbamoyl]piperidine-4-carboxylic acid
CID 122014882
1-[(4-bromo-3-fluorophenyl)methylcarbamoyl]piperidine-4-carboxylic acid
CID 122001837
2-[(3,6-dihydro-2H-pyridine-1-carbonylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 114411740
4-tert-butyl-N-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methyl]piperidine-1-carboxamide
CID 127463918
1-N-(1,3-benzothiazol-2-ylmethyl)-4-N-phenylpiperidine-1,4-dicarboxamide
CID 36900031

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(5-bromo-4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]piperidine-4-carboxylic acid (CID 122016032) is 1-[(5-bromo-4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(5-bromo-4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(5-bromo-4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]piperidine-4-carboxylic acid is Cc1nc(CNC(=O)N2CCC(C(=O)O)CC2)sc1Br.
What is the InChIKey of 1-[(5-bromo-4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]piperidine-4-carboxylic acid?
The InChIKey is NVZTZGLBDSLPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O3S/c1-7-10(13)20-9(15-7)6-14-12(19)16-4-2-8(3-5-16)11(17)18/h8H,2-6H2,1H3,(H,14,19)(H,17,18).
What are the key properties of 1-[(5-bromo-4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]piperidine-4-carboxylic acid?
1-[(5-bromo-4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]piperidine-4-carboxylic acid has a molecular weight of 362.25 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 122016032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).