3-(2-methyl-3-oxopiperazine-1-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid

C13H21N3O4S — CID 63774708

IUPAC3-(2-methyl-3-oxopiperazine-1-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)C1SCC(C(=O)O)N1C(=O)N1CCNC(=O)C1C
InChIInChI=1S/C13H21N3O4S/c1-7(2)11-16(9(6-21-11)12(18)19)13(20)15-5-4-14-10(17)8(15)3/h7-9,11H,4-6H2,1-3H3,(H,14,17)(H,18,19)
InChIKeyICDIWHJZLAEOJO-UHFFFAOYSA-N
MW315.40 g/mol
LogP0.41
Rot. Bonds2

About 3-(2-methyl-3-oxopiperazine-1-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid

3-(2-methyl-3-oxopiperazine-1-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63774708) has the molecular formula C13H21N3O4S and a molecular weight of 315.40 g/mol. Its IUPAC name is 3-(2-methyl-3-oxopiperazine-1-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(2-methyl-3-oxopiperazine-1-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
PubChem CID63774708
Molecular FormulaC13H21N3O4S
Molecular Weight315.40 g/mol
Exact Mass315.13
IUPAC Name3-(2-methyl-3-oxopiperazine-1-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)C1SCC(C(=O)O)N1C(=O)N1CCNC(=O)C1C
InChIInChI=1S/C13H21N3O4S/c1-7(2)11-16(9(6-21-11)12(18)19)13(20)15-5-4-14-10(17)8(15)3/h7-9,11H,4-6H2,1-3H3,(H,14,17)(H,18,19)
InChIKeyICDIWHJZLAEOJO-UHFFFAOYSA-N
XLogP0.41
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-(2-methyl-3-oxopiperazine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 78946545
3-(2-ethylpyrrolidine-1-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 63780737
3-(1-oxo-1,4-thiazinane-4-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 63781851
3-(3-hydroxy-3-methylpyrrolidine-1-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 103357144
3-methoxycarbonyl-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 63781303
3-methyl-4-(2-sulfanylpropanoyl)piperazin-2-one
CID 107029810
3-(3-methylpyrrolidine-3-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 63790622
3-(2-methylpyrrolidine-3-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 79384309
4-acetyl-3-methylpiperazin-2-one
CID 13190467
4-[(2S)-2-aminopropanoyl]-3-methylpiperazin-2-one
CID 63606378
3-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 63782094
4-(2-cyclopropylpropanoyl)-3-methylpiperazin-2-one
CID 79506767

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-3-oxopiperazine-1-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(2-methyl-3-oxopiperazine-1-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid (CID 63774708) is 3-(2-methyl-3-oxopiperazine-1-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(2-methyl-3-oxopiperazine-1-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(2-methyl-3-oxopiperazine-1-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid is CC(C)C1SCC(C(=O)O)N1C(=O)N1CCNC(=O)C1C.
What is the InChIKey of 3-(2-methyl-3-oxopiperazine-1-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is ICDIWHJZLAEOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-7(2)11-16(9(6-21-11)12(18)19)13(20)15-5-4-14-10(17)8(15)3/h7-9,11H,4-6H2,1-3H3,(H,14,17)(H,18,19).
What are the key properties of 3-(2-methyl-3-oxopiperazine-1-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid?
3-(2-methyl-3-oxopiperazine-1-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 315.40 g/mol, XLogP of 0.41, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-3-oxopiperazine-1-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63774708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).