3-[3-(dimethylamino)propylcarbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid

C12H23N3O3S — CID 63781580

IUPAC3-[3-(dimethylamino)propylcarbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1C(=O)NCCCN(C)C
InChIInChI=1S/C12H23N3O3S/c1-4-10-15(9(8-19-10)11(16)17)12(18)13-6-5-7-14(2)3/h9-10H,4-8H2,1-3H3,(H,13,18)(H,16,17)
InChIKeyGPDPZMQNVLIOAT-UHFFFAOYSA-N
MW289.40 g/mol
LogP0.89
Rot. Bonds6

About 3-[3-(dimethylamino)propylcarbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid

3-[3-(dimethylamino)propylcarbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63781580) has the molecular formula C12H23N3O3S and a molecular weight of 289.40 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propylcarbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[3-(dimethylamino)propylcarbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID63781580
Molecular FormulaC12H23N3O3S
Molecular Weight289.40 g/mol
Exact Mass289.15
IUPAC Name3-[3-(dimethylamino)propylcarbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1C(=O)NCCCN(C)C
InChIInChI=1S/C12H23N3O3S/c1-4-10-15(9(8-19-10)11(16)17)12(18)13-6-5-7-14(2)3/h9-10H,4-8H2,1-3H3,(H,13,18)(H,16,17)
InChIKeyGPDPZMQNVLIOAT-UHFFFAOYSA-N
XLogP0.89
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-3-(ethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63792402
2-ethyl-3-(3,3,3-trifluoropropylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63773946
3-[2-(dimethylamino)ethylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63792064
3-[3-(dimethylamino)propyl-ethylcarbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 102995404
3-(2-cyclohexylethylcarbamoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 63781453
2-ethyl-3-[[2-oxo-2-(propylamino)ethyl]carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 63782148
3-(2,3-dimethylbutylcarbamoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 64597399
3-[2-[methyl(propan-2-yl)amino]ethylcarbamoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63779770
2-ethyl-3-[(1-methylcyclopentyl)methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 63829278
2-ethyl-3-[(2-methylcyclopentyl)methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 107419835
2-ethyl-3-[2-(furan-2-yl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 63780051
2-ethyl-3-(morpholin-4-ylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 83020424

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)propylcarbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[3-(dimethylamino)propylcarbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid (CID 63781580) is 3-[3-(dimethylamino)propylcarbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[3-(dimethylamino)propylcarbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[3-(dimethylamino)propylcarbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid is CCC1SCC(C(=O)O)N1C(=O)NCCCN(C)C.
What is the InChIKey of 3-[3-(dimethylamino)propylcarbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is GPDPZMQNVLIOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3S/c1-4-10-15(9(8-19-10)11(16)17)12(18)13-6-5-7-14(2)3/h9-10H,4-8H2,1-3H3,(H,13,18)(H,16,17).
What are the key properties of 3-[3-(dimethylamino)propylcarbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
3-[3-(dimethylamino)propylcarbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 289.40 g/mol, XLogP of 0.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propylcarbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63781580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).