3-[(2-aminocyclohexyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid

C12H21N3O3S — CID 55237660

IUPAC3-[(2-aminocyclohexyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1C(=O)NC1CCCCC1N
InChIInChI=1S/C12H21N3O3S/c1-7-15(10(6-19-7)11(16)17)12(18)14-9-5-3-2-4-8(9)13/h7-10H,2-6,13H2,1H3,(H,14,18)(H,16,17)
InChIKeyZINLJTPQCSSQPA-UHFFFAOYSA-N
MW287.39 g/mol
LogP0.81
Rot. Bonds2

About 3-[(2-aminocyclohexyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid

3-[(2-aminocyclohexyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 55237660) has the molecular formula C12H21N3O3S and a molecular weight of 287.39 g/mol. Its IUPAC name is 3-[(2-aminocyclohexyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[(2-aminocyclohexyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID55237660
Molecular FormulaC12H21N3O3S
Molecular Weight287.39 g/mol
Exact Mass287.13
IUPAC Name3-[(2-aminocyclohexyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1C(=O)NC1CCCCC1N
InChIInChI=1S/C12H21N3O3S/c1-7-15(10(6-19-7)11(16)17)12(18)14-9-5-3-2-4-8(9)13/h7-10H,2-6,13H2,1H3,(H,14,18)(H,16,17)
InChIKeyZINLJTPQCSSQPA-UHFFFAOYSA-N
XLogP0.81
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-aminocyclohexyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[(2-aminocyclohexyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid (CID 55237660) is 3-[(2-aminocyclohexyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[(2-aminocyclohexyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[(2-aminocyclohexyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid is CC1SCC(C(=O)O)N1C(=O)NC1CCCCC1N.
What is the InChIKey of 3-[(2-aminocyclohexyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is ZINLJTPQCSSQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3S/c1-7-15(10(6-19-7)11(16)17)12(18)14-9-5-3-2-4-8(9)13/h7-10H,2-6,13H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 3-[(2-aminocyclohexyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
3-[(2-aminocyclohexyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 287.39 g/mol, XLogP of 0.81, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-aminocyclohexyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 55237660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).