3-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid

C14H23N3O3S — CID 63781931

IUPAC3-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1C(=O)NC1CN2CCC1CC2
InChIInChI=1S/C14H23N3O3S/c1-2-12-17(11(8-21-12)13(18)19)14(20)15-10-7-16-5-3-9(10)4-6-16/h9-12H,2-8H2,1H3,(H,15,20)(H,18,19)
InChIKeyKZVFYEUQULENHI-UHFFFAOYSA-N
MW313.42 g/mol
LogP1.03
Rot. Bonds3

About 3-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid

3-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63781931) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is 3-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID63781931
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Name3-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1C(=O)NC1CN2CCC1CC2
InChIInChI=1S/C14H23N3O3S/c1-2-12-17(11(8-21-12)13(18)19)14(20)15-10-7-16-5-3-9(10)4-6-16/h9-12H,2-8H2,1H3,(H,15,20)(H,18,19)
InChIKeyKZVFYEUQULENHI-UHFFFAOYSA-N
XLogP1.03
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid with MolForge

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Related Compounds

2-ethyl-3-[(2-methoxycyclopentyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 63781723
2-ethyl-3-(ethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63792402
3-[(1,1-dioxothian-4-yl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 63780556
2-ethyl-3-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 64670251
2-ethyl-3-[(6-oxopiperidin-3-yl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 63773781
2-ethyl-3-(3,3,3-trifluoropropylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63773946
2-cyclopropyl-3-[(2-ethylcyclopropyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 114109060
2-ethyl-3-(morpholin-4-ylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 83020424
3-(2,3-dimethylbutylcarbamoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 64597399
2-ethyl-3-[(1-methylcyclopentyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 64687275
2-ethyl-3-(3-ethylpentan-2-ylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63843413
3-[(1-methylpiperidin-4-yl)carbamoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63780709

Frequently Asked Questions

What is the IUPAC name of 3-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid (CID 63781931) is 3-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid is CCC1SCC(C(=O)O)N1C(=O)NC1CN2CCC1CC2.
What is the InChIKey of 3-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is KZVFYEUQULENHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-2-12-17(11(8-21-12)13(18)19)14(20)15-10-7-16-5-3-9(10)4-6-16/h9-12H,2-8H2,1H3,(H,15,20)(H,18,19).
What are the key properties of 3-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
3-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 313.42 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63781931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).