3-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid

C12H22N2O4S2 — CID 63779350

IUPAC3-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1CC(C)CN(S(=O)(=O)N2C(C)SCC2C(=O)O)C1
InChIInChI=1S/C12H22N2O4S2/c1-8-4-9(2)6-13(5-8)20(17,18)14-10(3)19-7-11(14)12(15)16/h8-11H,4-7H2,1-3H3,(H,15,16)
InChIKeyGWJCXYBMHFYULP-UHFFFAOYSA-N
MW322.45 g/mol
LogP1.06
Rot. Bonds3

About 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid

3-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63779350) has the molecular formula C12H22N2O4S2 and a molecular weight of 322.45 g/mol. Its IUPAC name is 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID63779350
Molecular FormulaC12H22N2O4S2
Molecular Weight322.45 g/mol
Exact Mass322.10
IUPAC Name3-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1CC(C)CN(S(=O)(=O)N2C(C)SCC2C(=O)O)C1
InChIInChI=1S/C12H22N2O4S2/c1-8-4-9(2)6-13(5-8)20(17,18)14-10(3)19-7-11(14)12(15)16/h8-11H,4-7H2,1-3H3,(H,15,16)
InChIKeyGWJCXYBMHFYULP-UHFFFAOYSA-N
XLogP1.06
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-morpholin-4-ylsulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 63780064
3-(difluoromethylsulfonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63781667
3-(dipropylsulfamoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63781485
(2R,4R)-1-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000977
(2S,4S)-1-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 64713528
3-(3-methoxy-3-oxopropyl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63779888
3-(2-methoxy-2-oxoethyl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63780421
3-(2-bromo-4-methylphenyl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63780948
2-methyl-3-(2,4,6-trifluorophenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 63781850
3-(2-ethoxy-2-oxoethyl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 55235723
3-(2-chloro-4-methylphenyl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63779887
3-(2-chlorophenyl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63782024

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid (CID 63779350) is 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid is CC1CC(C)CN(S(=O)(=O)N2C(C)SCC2C(=O)O)C1.
What is the InChIKey of 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is GWJCXYBMHFYULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4S2/c1-8-4-9(2)6-13(5-8)20(17,18)14-10(3)19-7-11(14)12(15)16/h8-11H,4-7H2,1-3H3,(H,15,16).
What are the key properties of 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid?
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 322.45 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63779350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).