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

C14H25N3O3S — CID 3069934

IUPAC2,5,5-trimethyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCN1CCN(C(=O)CC2(C)NC(C(=O)O)C(C)(C)S2)CC1
InChIInChI=1S/C14H25N3O3S/c1-13(2)11(12(19)20)15-14(3,21-13)9-10(18)17-7-5-16(4)6-8-17/h11,15H,5-9H2,1-4H3,(H,19,20)
InChIKeyGBUMGLXNBYBLHC-UHFFFAOYSA-N
MW315.44 g/mol
LogP0.43
Rot. Bonds3

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

2,5,5-trimethyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 3069934) has the molecular formula C14H25N3O3S and a molecular weight of 315.44 g/mol. Its IUPAC name is 2,5,5-trimethyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2,5,5-trimethyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID3069934
Molecular FormulaC14H25N3O3S
Molecular Weight315.44 g/mol
Exact Mass315.16
IUPAC Name2,5,5-trimethyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCN1CCN(C(=O)CC2(C)NC(C(=O)O)C(C)(C)S2)CC1
InChIInChI=1S/C14H25N3O3S/c1-13(2)11(12(19)20)15-14(3,21-13)9-10(18)17-7-5-16(4)6-8-17/h11,15H,5-9H2,1-4H3,(H,19,20)
InChIKeyGBUMGLXNBYBLHC-UHFFFAOYSA-N
XLogP0.43
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,5,5-trimethyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2,5,5-trimethyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazolidine-4-carboxylic acid (CID 3069934) is 2,5,5-trimethyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2,5,5-trimethyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2,5,5-trimethyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazolidine-4-carboxylic acid is CN1CCN(C(=O)CC2(C)NC(C(=O)O)C(C)(C)S2)CC1.
What is the InChIKey of 2,5,5-trimethyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is GBUMGLXNBYBLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O3S/c1-13(2)11(12(19)20)15-14(3,21-13)9-10(18)17-7-5-16(4)6-8-17/h11,15H,5-9H2,1-4H3,(H,19,20).
What are the key properties of 2,5,5-trimethyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazolidine-4-carboxylic acid?
2,5,5-trimethyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 315.44 g/mol, XLogP of 0.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,5-trimethyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 3069934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).