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

C12H16N4O4S — CID 106038391

IUPAC1-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]-5-oxopiperazine-2-carboxylic acid
SMILESCc1nc(CCNC(=O)N2CC(=O)NCC2C(=O)O)cs1
InChIInChI=1S/C12H16N4O4S/c1-7-15-8(6-21-7)2-3-13-12(20)16-5-10(17)14-4-9(16)11(18)19/h6,9H,2-5H2,1H3,(H,13,20)(H,14,17)(H,18,19)
InChIKeyQWGQZVMFYUYLAE-UHFFFAOYSA-N
MW312.35 g/mol
LogP-0.41
Rot. Bonds4

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

1-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]-5-oxopiperazine-2-carboxylic acid (PubChem CID 106038391) has the molecular formula C12H16N4O4S and a molecular weight of 312.35 g/mol. Its IUPAC name is 1-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]-5-oxopiperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]-5-oxopiperazine-2-carboxylic acid
PubChem CID106038391
Molecular FormulaC12H16N4O4S
Molecular Weight312.35 g/mol
Exact Mass312.09
IUPAC Name1-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]-5-oxopiperazine-2-carboxylic acid
SMILESCc1nc(CCNC(=O)N2CC(=O)NCC2C(=O)O)cs1
InChIInChI=1S/C12H16N4O4S/c1-7-15-8(6-21-7)2-3-13-12(20)16-5-10(17)14-4-9(16)11(18)19/h6,9H,2-5H2,1H3,(H,13,20)(H,14,17)(H,18,19)
InChIKeyQWGQZVMFYUYLAE-UHFFFAOYSA-N
XLogP-0.41
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 103994759
1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]-5-oxopiperazine-2-carboxylic acid
CID 107432868
1-[1-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoyl]-5-oxopiperazine-2-carboxylic acid
CID 107438858
(3R)-3-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]morpholine-4-carboxamide
CID 94052563
2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 103790265
4-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 106041455
N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide
CID 77059141
1-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl]-5-oxopiperazine-2-carboxylic acid
CID 107438249
1-[(5-methyl-1,3-oxazol-2-yl)methylcarbamoyl]-5-oxopiperazine-2-carboxylic acid
CID 106374589
N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-pyridin-2-ylpyrrolidine-1-carboxamide
CID 47071734
(4S)-3-(cyclopentanecarbonyl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-thiazolidine-4-carboxamide
CID 97221660
1-[3-[methyl(propan-2-yl)amino]propylcarbamoyl]-5-oxopiperazine-2-carboxylic acid
CID 106039103

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]-5-oxopiperazine-2-carboxylic acid?
The IUPAC name of 1-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]-5-oxopiperazine-2-carboxylic acid (CID 106038391) is 1-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]-5-oxopiperazine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]-5-oxopiperazine-2-carboxylic acid?
The canonical SMILES for 1-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]-5-oxopiperazine-2-carboxylic acid is Cc1nc(CCNC(=O)N2CC(=O)NCC2C(=O)O)cs1.
What is the InChIKey of 1-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]-5-oxopiperazine-2-carboxylic acid?
The InChIKey is QWGQZVMFYUYLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4S/c1-7-15-8(6-21-7)2-3-13-12(20)16-5-10(17)14-4-9(16)11(18)19/h6,9H,2-5H2,1H3,(H,13,20)(H,14,17)(H,18,19).
What are the key properties of 1-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]-5-oxopiperazine-2-carboxylic acid?
1-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]-5-oxopiperazine-2-carboxylic acid has a molecular weight of 312.35 g/mol, XLogP of -0.41, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]-5-oxopiperazine-2-carboxylic acid is sourced from PubChem (CID 106038391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).