1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]-5-oxopiperazine-2-carboxylic acid

C12H15N3O4S2 — CID 107432868

IUPAC1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]-5-oxopiperazine-2-carboxylic acid
SMILESCc1nc(CSCC(=O)N2CC(=O)NCC2C(=O)O)cs1
InChIInChI=1S/C12H15N3O4S2/c1-7-14-8(5-21-7)4-20-6-11(17)15-3-10(16)13-2-9(15)12(18)19/h5,9H,2-4,6H2,1H3,(H,13,16)(H,18,19)
InChIKeyNPRDWFBJMMXLJR-UHFFFAOYSA-N
MW329.40 g/mol
LogP0.10
Rot. Bonds5

About 1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]-5-oxopiperazine-2-carboxylic acid

1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]-5-oxopiperazine-2-carboxylic acid (PubChem CID 107432868) has the molecular formula C12H15N3O4S2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]-5-oxopiperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]-5-oxopiperazine-2-carboxylic acid
PubChem CID107432868
Molecular FormulaC12H15N3O4S2
Molecular Weight329.40 g/mol
Exact Mass329.05
IUPAC Name1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]-5-oxopiperazine-2-carboxylic acid
SMILESCc1nc(CSCC(=O)N2CC(=O)NCC2C(=O)O)cs1
InChIInChI=1S/C12H15N3O4S2/c1-7-14-8(5-21-7)4-20-6-11(17)15-3-10(16)13-2-9(15)12(18)19/h5,9H,2-4,6H2,1H3,(H,13,16)(H,18,19)
InChIKeyNPRDWFBJMMXLJR-UHFFFAOYSA-N
XLogP0.10
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]-5-oxopiperazine-2-carboxylic acid with MolForge

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Related Compounds

1-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]-5-oxopiperazine-2-carboxylic acid
CID 106038391
(2S)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]pyrrolidine-2-carboxylic acid
CID 61136706
2-ethyl-3-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 63791508
3-methyl-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]piperidine-2-carboxylic acid
CID 107069936
2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetate
CID 7131479
5-oxo-1-(2-propan-2-ylsulfanylacetyl)piperazine-2-carboxylic acid
CID 107432944
(2S)-4-hydroxy-1-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl]pyrrolidine-2-carboxylic acid
CID 61153698
(2R,4R)-4-hydroxy-1-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl]pyrrolidine-2-carboxylic acid
CID 79000619
(2S)-1-[3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanoyl]piperidine-2-carboxylic acid
CID 66263006
(3R)-1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid
CID 81118867
1-(4-hydroxy-4-methylpiperidin-1-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]ethanone
CID 80706815
4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperazin-2-one
CID 47101126

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]-5-oxopiperazine-2-carboxylic acid?
The IUPAC name of 1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]-5-oxopiperazine-2-carboxylic acid (CID 107432868) is 1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]-5-oxopiperazine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]-5-oxopiperazine-2-carboxylic acid?
The canonical SMILES for 1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]-5-oxopiperazine-2-carboxylic acid is Cc1nc(CSCC(=O)N2CC(=O)NCC2C(=O)O)cs1.
What is the InChIKey of 1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]-5-oxopiperazine-2-carboxylic acid?
The InChIKey is NPRDWFBJMMXLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S2/c1-7-14-8(5-21-7)4-20-6-11(17)15-3-10(16)13-2-9(15)12(18)19/h5,9H,2-4,6H2,1H3,(H,13,16)(H,18,19).
What are the key properties of 1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]-5-oxopiperazine-2-carboxylic acid?
1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]-5-oxopiperazine-2-carboxylic acid has a molecular weight of 329.40 g/mol, XLogP of 0.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]-5-oxopiperazine-2-carboxylic acid is sourced from PubChem (CID 107432868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).