4-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]piperidine-1,2-dicarboxylic acid

C13H18N2O4S — CID 18446419

IUPAC4-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]piperidine-1,2-dicarboxylic acid
SMILESCc1csc(CCC2CCN(C(=O)O)C(C(=O)O)C2)n1
InChIInChI=1S/C13H18N2O4S/c1-8-7-20-11(14-8)3-2-9-4-5-15(13(18)19)10(6-9)12(16)17/h7,9-10H,2-6H2,1H3,(H,16,17)(H,18,19)
InChIKeyNRUVLFVNLJVHBA-UHFFFAOYSA-N
MW298.36 g/mol
LogP2.23
Rot. Bonds4

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

4-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]piperidine-1,2-dicarboxylic acid (PubChem CID 18446419) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 4-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]piperidine-1,2-dicarboxylic acid.

Molecular Properties

Compound Name4-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]piperidine-1,2-dicarboxylic acid
PubChem CID18446419
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name4-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]piperidine-1,2-dicarboxylic acid
SMILESCc1csc(CCC2CCN(C(=O)O)C(C(=O)O)C2)n1
InChIInChI=1S/C13H18N2O4S/c1-8-7-20-11(14-8)3-2-9-4-5-15(13(18)19)10(6-9)12(16)17/h7,9-10H,2-6H2,1H3,(H,16,17)(H,18,19)
InChIKeyNRUVLFVNLJVHBA-UHFFFAOYSA-N
XLogP2.23
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]piperidine-1,2-dicarboxylic acid?
The IUPAC name of 4-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]piperidine-1,2-dicarboxylic acid (CID 18446419) is 4-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]piperidine-1,2-dicarboxylic acid.
What is the SMILES notation for 4-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]piperidine-1,2-dicarboxylic acid?
The canonical SMILES for 4-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]piperidine-1,2-dicarboxylic acid is Cc1csc(CCC2CCN(C(=O)O)C(C(=O)O)C2)n1.
What is the InChIKey of 4-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]piperidine-1,2-dicarboxylic acid?
The InChIKey is NRUVLFVNLJVHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-8-7-20-11(14-8)3-2-9-4-5-15(13(18)19)10(6-9)12(16)17/h7,9-10H,2-6H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 4-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]piperidine-1,2-dicarboxylic acid?
4-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]piperidine-1,2-dicarboxylic acid has a molecular weight of 298.36 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]piperidine-1,2-dicarboxylic acid is sourced from PubChem (CID 18446419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).