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

C13H18N2O3S2 — CID 47000553

IUPAC1-[2-(2-ethylsulfanyl-1,3-thiazol-4-yl)acetyl]piperidine-2-carboxylic acid
SMILESCCSc1nc(CC(=O)N2CCCCC2C(=O)O)cs1
InChIInChI=1S/C13H18N2O3S2/c1-2-19-13-14-9(8-20-13)7-11(16)15-6-4-3-5-10(15)12(17)18/h8,10H,2-7H2,1H3,(H,17,18)
InChIKeyARSPIHYUNJXFAF-UHFFFAOYSA-N
MW314.43 g/mol
LogP2.26
Rot. Bonds5

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

1-[2-(2-ethylsulfanyl-1,3-thiazol-4-yl)acetyl]piperidine-2-carboxylic acid (PubChem CID 47000553) has the molecular formula C13H18N2O3S2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 1-[2-(2-ethylsulfanyl-1,3-thiazol-4-yl)acetyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-ethylsulfanyl-1,3-thiazol-4-yl)acetyl]piperidine-2-carboxylic acid
PubChem CID47000553
Molecular FormulaC13H18N2O3S2
Molecular Weight314.43 g/mol
Exact Mass314.08
IUPAC Name1-[2-(2-ethylsulfanyl-1,3-thiazol-4-yl)acetyl]piperidine-2-carboxylic acid
SMILESCCSc1nc(CC(=O)N2CCCCC2C(=O)O)cs1
InChIInChI=1S/C13H18N2O3S2/c1-2-19-13-14-9(8-20-13)7-11(16)15-6-4-3-5-10(15)12(17)18/h8,10H,2-7H2,1H3,(H,17,18)
InChIKeyARSPIHYUNJXFAF-UHFFFAOYSA-N
XLogP2.26
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 ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-ethylsulfanyl-1,3-thiazol-4-yl)acetyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[2-(2-ethylsulfanyl-1,3-thiazol-4-yl)acetyl]piperidine-2-carboxylic acid (CID 47000553) is 1-[2-(2-ethylsulfanyl-1,3-thiazol-4-yl)acetyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(2-ethylsulfanyl-1,3-thiazol-4-yl)acetyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(2-ethylsulfanyl-1,3-thiazol-4-yl)acetyl]piperidine-2-carboxylic acid is CCSc1nc(CC(=O)N2CCCCC2C(=O)O)cs1.
What is the InChIKey of 1-[2-(2-ethylsulfanyl-1,3-thiazol-4-yl)acetyl]piperidine-2-carboxylic acid?
The InChIKey is ARSPIHYUNJXFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S2/c1-2-19-13-14-9(8-20-13)7-11(16)15-6-4-3-5-10(15)12(17)18/h8,10H,2-7H2,1H3,(H,17,18).
What are the key properties of 1-[2-(2-ethylsulfanyl-1,3-thiazol-4-yl)acetyl]piperidine-2-carboxylic acid?
1-[2-(2-ethylsulfanyl-1,3-thiazol-4-yl)acetyl]piperidine-2-carboxylic acid has a molecular weight of 314.43 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-ethylsulfanyl-1,3-thiazol-4-yl)acetyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 47000553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).