2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-2,5,5-trimethyl-1,3-thiazolidine-4-carboxylic acid

C16H28N2O3S — CID 3069935

IUPAC2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-2,5,5-trimethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1CC(C)CN(C(=O)CC2(C)NC(C(=O)O)C(C)(C)S2)C1
InChIInChI=1S/C16H28N2O3S/c1-10-6-11(2)9-18(8-10)12(19)7-16(5)17-13(14(20)21)15(3,4)22-16/h10-11,13,17H,6-9H2,1-5H3,(H,20,21)
InChIKeyHMQNCLDYZGWGHS-UHFFFAOYSA-N
MW328.48 g/mol
LogP2.17
Rot. Bonds3

About 2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-2,5,5-trimethyl-1,3-thiazolidine-4-carboxylic acid

2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-2,5,5-trimethyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 3069935) has the molecular formula C16H28N2O3S and a molecular weight of 328.48 g/mol. Its IUPAC name is 2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-2,5,5-trimethyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-2,5,5-trimethyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID3069935
Molecular FormulaC16H28N2O3S
Molecular Weight328.48 g/mol
Exact Mass328.18
IUPAC Name2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-2,5,5-trimethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1CC(C)CN(C(=O)CC2(C)NC(C(=O)O)C(C)(C)S2)C1
InChIInChI=1S/C16H28N2O3S/c1-10-6-11(2)9-18(8-10)12(19)7-16(5)17-13(14(20)21)15(3,4)22-16/h10-11,13,17H,6-9H2,1-5H3,(H,20,21)
InChIKeyHMQNCLDYZGWGHS-UHFFFAOYSA-N
XLogP2.17
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-2,5,5-trimethyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-2,5,5-trimethyl-1,3-thiazolidine-4-carboxylic acid (CID 3069935) is 2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-2,5,5-trimethyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-2,5,5-trimethyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-2,5,5-trimethyl-1,3-thiazolidine-4-carboxylic acid is CC1CC(C)CN(C(=O)CC2(C)NC(C(=O)O)C(C)(C)S2)C1.
What is the InChIKey of 2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-2,5,5-trimethyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is HMQNCLDYZGWGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3S/c1-10-6-11(2)9-18(8-10)12(19)7-16(5)17-13(14(20)21)15(3,4)22-16/h10-11,13,17H,6-9H2,1-5H3,(H,20,21).
What are the key properties of 2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-2,5,5-trimethyl-1,3-thiazolidine-4-carboxylic acid?
2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-2,5,5-trimethyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 328.48 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-2,5,5-trimethyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 3069935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).