3-[2-cyanoethyl(propan-2-yl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid

C12H19N3O3S — CID 55237469

IUPAC3-[2-cyanoethyl(propan-2-yl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)N(CCC#N)C(=O)N1C(C)SCC1C(=O)O
InChIInChI=1S/C12H19N3O3S/c1-8(2)14(6-4-5-13)12(18)15-9(3)19-7-10(15)11(16)17/h8-10H,4,6-7H2,1-3H3,(H,16,17)
InChIKeyLGIGCOXQOPASKL-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.58
Rot. Bonds4

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

3-[2-cyanoethyl(propan-2-yl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 55237469) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 3-[2-cyanoethyl(propan-2-yl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-cyanoethyl(propan-2-yl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID55237469
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name3-[2-cyanoethyl(propan-2-yl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)N(CCC#N)C(=O)N1C(C)SCC1C(=O)O
InChIInChI=1S/C12H19N3O3S/c1-8(2)14(6-4-5-13)12(18)15-9(3)19-7-10(15)11(16)17/h8-10H,4,6-7H2,1-3H3,(H,16,17)
InChIKeyLGIGCOXQOPASKL-UHFFFAOYSA-N
XLogP1.58
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[butan-2-yl(ethyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63781248
3-[2-hydroxyethyl(methyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63779853
2-propan-2-yl-3-[propan-2-yl(propyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 63781596
3-[ethyl(2-methylbutyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 79469826
2-methyl-3-[methyl(2-methylbutyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 63781954
1-[2-cyanoethyl(propan-2-yl)carbamoyl]-4-ethylpiperidine-2-carboxylic acid
CID 114430303
3-[bis(prop-2-enyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63790659
3-[1-methoxypropan-2-yl(methyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63779513
3-[cyclohexyl(2-hydroxyethyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63779368
3-[3-(dimethylamino)propyl-ethylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 102995481
N-(2-cyanoethyl)-N-propan-2-ylthiane-2-carboxamide
CID 80593789
3-[cyclopropylmethyl(ethyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63956666

Frequently Asked Questions

What is the IUPAC name of 3-[2-cyanoethyl(propan-2-yl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[2-cyanoethyl(propan-2-yl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid (CID 55237469) is 3-[2-cyanoethyl(propan-2-yl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[2-cyanoethyl(propan-2-yl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[2-cyanoethyl(propan-2-yl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid is CC(C)N(CCC#N)C(=O)N1C(C)SCC1C(=O)O.
What is the InChIKey of 3-[2-cyanoethyl(propan-2-yl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is LGIGCOXQOPASKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-8(2)14(6-4-5-13)12(18)15-9(3)19-7-10(15)11(16)17/h8-10H,4,6-7H2,1-3H3,(H,16,17).
What are the key properties of 3-[2-cyanoethyl(propan-2-yl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
3-[2-cyanoethyl(propan-2-yl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 285.37 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyanoethyl(propan-2-yl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 55237469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).