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

C12H17N3O3S — CID 171489793

IUPAC1-[[2-(methylcarbamoyl)-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylic acid
SMILESCNC(=O)c1ncc(CN2CCC(C(=O)O)CC2)s1
InChIInChI=1S/C12H17N3O3S/c1-13-10(16)11-14-6-9(19-11)7-15-4-2-8(3-5-15)12(17)18/h6,8H,2-5,7H2,1H3,(H,13,16)(H,17,18)
InChIKeyMSTGISZAJKWJBF-UHFFFAOYSA-N
MW283.35 g/mol
LogP0.80
Rot. Bonds4

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

1-[[2-(methylcarbamoyl)-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylic acid (PubChem CID 171489793) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 1-[[2-(methylcarbamoyl)-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(methylcarbamoyl)-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylic acid
PubChem CID171489793
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name1-[[2-(methylcarbamoyl)-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylic acid
SMILESCNC(=O)c1ncc(CN2CCC(C(=O)O)CC2)s1
InChIInChI=1S/C12H17N3O3S/c1-13-10(16)11-14-6-9(19-11)7-15-4-2-8(3-5-15)12(17)18/h6,8H,2-5,7H2,1H3,(H,13,16)(H,17,18)
InChIKeyMSTGISZAJKWJBF-UHFFFAOYSA-N
XLogP0.80
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(methylcarbamoyl)-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[2-(methylcarbamoyl)-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylic acid (CID 171489793) is 1-[[2-(methylcarbamoyl)-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[2-(methylcarbamoyl)-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[2-(methylcarbamoyl)-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylic acid is CNC(=O)c1ncc(CN2CCC(C(=O)O)CC2)s1.
What is the InChIKey of 1-[[2-(methylcarbamoyl)-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylic acid?
The InChIKey is MSTGISZAJKWJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-13-10(16)11-14-6-9(19-11)7-15-4-2-8(3-5-15)12(17)18/h6,8H,2-5,7H2,1H3,(H,13,16)(H,17,18).
What are the key properties of 1-[[2-(methylcarbamoyl)-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylic acid?
1-[[2-(methylcarbamoyl)-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylic acid has a molecular weight of 283.35 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(methylcarbamoyl)-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 171489793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).