2-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazinane-4-carboxylic acid

C12H20N2O3S — CID 80500647

IUPAC2-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazinane-4-carboxylic acid
SMILESO=C(O)C1CCSC(CC(=O)N2CCCCC2)N1
InChIInChI=1S/C12H20N2O3S/c15-11(14-5-2-1-3-6-14)8-10-13-9(12(16)17)4-7-18-10/h9-10,13H,1-8H2,(H,16,17)
InChIKeyVBNSSGHAQZFHJX-UHFFFAOYSA-N
MW272.37 g/mol
LogP0.89
Rot. Bonds3

About 2-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazinane-4-carboxylic acid

2-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazinane-4-carboxylic acid (PubChem CID 80500647) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 2-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazinane-4-carboxylic acid.

Molecular Properties

Compound Name2-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazinane-4-carboxylic acid
PubChem CID80500647
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name2-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazinane-4-carboxylic acid
SMILESO=C(O)C1CCSC(CC(=O)N2CCCCC2)N1
InChIInChI=1S/C12H20N2O3S/c15-11(14-5-2-1-3-6-14)8-10-13-9(12(16)17)4-7-18-10/h9-10,13H,1-8H2,(H,16,17)
InChIKeyVBNSSGHAQZFHJX-UHFFFAOYSA-N
XLogP0.89
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-piperidin-1-yl-2-(thian-4-yl)ethanone
CID 71917750
(4R)-1,3-thiazinane-2,4-dicarboxylic acid;hydrochloride
CID 121230879
1-(2-cyclohexylacetyl)piperidine-4-carboxylic acid
CID 43183394
1-(azocan-1-yl)-2-pyrrolidin-2-ylethanone
CID 61372180
1-piperidin-1-yl-2-thiomorpholin-3-ylethanone
CID 66423001
(2S)-1-[2-(azepan-1-yl)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119910511
1-[2-(azocan-1-yl)-2-oxoethyl]azepane-2-carboxylic acid
CID 64564718
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-piperidin-1-ylethanone
CID 98079735
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-piperidin-1-ylethanone
CID 98079737
2-(1,1-dioxothian-4-yl)-1-pyrrolidin-1-ylethanone
CID 110848611
1-[2-(azocan-1-yl)-2-oxoethyl]piperidine-4-carboxylic acid
CID 43441474
2-(4-aminocyclohexyl)-1-piperidin-1-ylethanone;hydrochloride
CID 165412274

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazinane-4-carboxylic acid?
The IUPAC name of 2-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazinane-4-carboxylic acid (CID 80500647) is 2-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazinane-4-carboxylic acid.
What is the SMILES notation for 2-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazinane-4-carboxylic acid?
The canonical SMILES for 2-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazinane-4-carboxylic acid is O=C(O)C1CCSC(CC(=O)N2CCCCC2)N1.
What is the InChIKey of 2-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazinane-4-carboxylic acid?
The InChIKey is VBNSSGHAQZFHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c15-11(14-5-2-1-3-6-14)8-10-13-9(12(16)17)4-7-18-10/h9-10,13H,1-8H2,(H,16,17).
What are the key properties of 2-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazinane-4-carboxylic acid?
2-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazinane-4-carboxylic acid has a molecular weight of 272.37 g/mol, XLogP of 0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazinane-4-carboxylic acid is sourced from PubChem (CID 80500647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).