1-[methyl(1-thiophen-2-ylethyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid

C13H17N3O4S — CID 107438363

IUPAC1-[methyl(1-thiophen-2-ylethyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid
SMILESCC(c1cccs1)N(C)C(=O)N1CC(=O)NCC1C(=O)O
InChIInChI=1S/C13H17N3O4S/c1-8(10-4-3-5-21-10)15(2)13(20)16-7-11(17)14-6-9(16)12(18)19/h3-5,8-9H,6-7H2,1-2H3,(H,14,17)(H,18,19)
InChIKeyLAKWKOGDBWMWIT-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.75
Rot. Bonds3

About 1-[methyl(1-thiophen-2-ylethyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid

1-[methyl(1-thiophen-2-ylethyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid (PubChem CID 107438363) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is 1-[methyl(1-thiophen-2-ylethyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-[methyl(1-thiophen-2-ylethyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid
PubChem CID107438363
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name1-[methyl(1-thiophen-2-ylethyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid
SMILESCC(c1cccs1)N(C)C(=O)N1CC(=O)NCC1C(=O)O
InChIInChI=1S/C13H17N3O4S/c1-8(10-4-3-5-21-10)15(2)13(20)16-7-11(17)14-6-9(16)12(18)19/h3-5,8-9H,6-7H2,1-2H3,(H,14,17)(H,18,19)
InChIKeyLAKWKOGDBWMWIT-UHFFFAOYSA-N
XLogP0.75
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[methyl(1-thiophen-2-ylethyl)carbamoyl]azepane-2-carboxylic acid
CID 64561952
N-methyl-6-oxo-N-(1-thiophen-2-ylethyl)piperidine-3-carboxamide
CID 112728802
5-oxo-1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazine-2-carboxylic acid
CID 107433013
1-[methyl-(1-methylpiperidin-4-yl)carbamoyl]-5-oxopiperazine-2-carboxylic acid
CID 107437605
2-(azetidin-3-yl)-N-methyl-N-(1-thiophen-2-ylethyl)acetamide
CID 64610778
N-methyl-N-(1-thiophen-2-ylethyl)morpholine-4-carboxamide
CID 115575769
1-(4-methylpiperazine-1-carbonyl)-5-oxopiperazine-2-carboxylic acid
CID 107437216
1-[2-(dimethylamino)ethyl-propylcarbamoyl]-5-oxopiperazine-2-carboxylic acid
CID 107438570
1-[(1-hydroxycyclopentyl)methyl-methylcarbamoyl]-5-oxopiperazine-2-carboxylic acid
CID 107439416
N-methyl-N-(1-thiophen-2-ylethyl)piperidine-4-carboxamide
CID 54873202
1-(2-methylpropoxycarbonyl)-5-oxopiperazine-2-carboxylic acid
CID 107435066
1-[methyl(oxan-4-ylmethyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid
CID 107438774

Frequently Asked Questions

What is the IUPAC name of 1-[methyl(1-thiophen-2-ylethyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid?
The IUPAC name of 1-[methyl(1-thiophen-2-ylethyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid (CID 107438363) is 1-[methyl(1-thiophen-2-ylethyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid.
What is the SMILES notation for 1-[methyl(1-thiophen-2-ylethyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid?
The canonical SMILES for 1-[methyl(1-thiophen-2-ylethyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid is CC(c1cccs1)N(C)C(=O)N1CC(=O)NCC1C(=O)O.
What is the InChIKey of 1-[methyl(1-thiophen-2-ylethyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid?
The InChIKey is LAKWKOGDBWMWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-8(10-4-3-5-21-10)15(2)13(20)16-7-11(17)14-6-9(16)12(18)19/h3-5,8-9H,6-7H2,1-2H3,(H,14,17)(H,18,19).
What are the key properties of 1-[methyl(1-thiophen-2-ylethyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid?
1-[methyl(1-thiophen-2-ylethyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid has a molecular weight of 311.36 g/mol, XLogP of 0.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl(1-thiophen-2-ylethyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid is sourced from PubChem (CID 107438363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).