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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Related Compounds

Methyl 6-amino-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]hexanoate
CID 20796020
2-[Carboxy-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]amino]-4-methylpentanoic acid
CID 22143894
1-[2-(2-Methyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 43355516
(2S)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 61136579
2-(2-Oxopiperidin-1-yl)-3-(1,3-thiazol-4-yl)propanoic acid
CID 132121980
1-[(2S,4S)-2-ethyl-4-hydroxypiperidin-1-yl]-2-(2-ethylsulfanyl-1,3-thiazol-4-yl)ethanone
CID 142437303
1-[(2S,4S,6R)-2-ethyl-4-hydroxy-6-methylpiperidin-1-yl]-2-(2-ethylsulfanyl-1,3-thiazol-4-yl)ethanone
CID 142437313
N-[(2-methyl-1,3-thiazol-4-yl)acetyl]methionine
CID 43170194
6-{[(2-Methyl-1,3-thiazol-4-yl)acetyl]amino}hexanoic acid
CID 43352868
1-[2-(2-Methyl-1,3-thiazol-4-yl)acetyl]piperidine-2-carboxylic acid
CID 43355974
1-[2-[(2-Methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]piperidine-2-carboxylic acid
CID 43356023
1-[3-[(2-Methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl]piperidine-2-carboxylic acid
CID 43356083

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).