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

C13H18N2O3S2 — CID 43356023

IUPAC1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]piperidine-2-carboxylic acid
SMILESCc1nc(CSCC(=O)N2CCCCC2C(=O)O)cs1
InChIInChI=1S/C13H18N2O3S2/c1-9-14-10(7-20-9)6-19-8-12(16)15-5-3-2-4-11(15)13(17)18/h7,11H,2-6,8H2,1H3,(H,17,18)
InChIKeyHEPLEBXRFRHMFU-UHFFFAOYSA-N
MW314.43 g/mol
LogP2.15
Rot. Bonds5

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

1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]piperidine-2-carboxylic acid (PubChem CID 43356023) has the molecular formula C13H18N2O3S2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]piperidine-2-carboxylic acid
PubChem CID43356023
Molecular FormulaC13H18N2O3S2
Molecular Weight314.43 g/mol
Exact Mass314.08
IUPAC Name1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]piperidine-2-carboxylic acid
SMILESCc1nc(CSCC(=O)N2CCCCC2C(=O)O)cs1
InChIInChI=1S/C13H18N2O3S2/c1-9-14-10(7-20-9)6-19-8-12(16)15-5-3-2-4-11(15)13(17)18/h7,11H,2-6,8H2,1H3,(H,17,18)
InChIKeyHEPLEBXRFRHMFU-UHFFFAOYSA-N
XLogP2.15
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]piperidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]piperidine-2-carboxylic acid (CID 43356023) is 1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]piperidine-2-carboxylic acid is Cc1nc(CSCC(=O)N2CCCCC2C(=O)O)cs1.
What is the InChIKey of 1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]piperidine-2-carboxylic acid?
The InChIKey is HEPLEBXRFRHMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S2/c1-9-14-10(7-20-9)6-19-8-12(16)15-5-3-2-4-11(15)13(17)18/h7,11H,2-6,8H2,1H3,(H,17,18).
What are the key properties of 1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]piperidine-2-carboxylic acid?
1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]piperidine-2-carboxylic acid has a molecular weight of 314.43 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 43356023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).