3-(1-pyridin-3-ylethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid

C12H15N3O3S — CID 61197892

IUPAC3-(1-pyridin-3-ylethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC(NC(=O)N1CSCC1C(=O)O)c1cccnc1
InChIInChI=1S/C12H15N3O3S/c1-8(9-3-2-4-13-5-9)14-12(18)15-7-19-6-10(15)11(16)17/h2-5,8,10H,6-7H2,1H3,(H,14,18)(H,16,17)
InChIKeyBOBBXHVOJDDJGW-UHFFFAOYSA-N
MW281.34 g/mol
LogP1.31
Rot. Bonds3

About 3-(1-pyridin-3-ylethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid

3-(1-pyridin-3-ylethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 61197892) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is 3-(1-pyridin-3-ylethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(1-pyridin-3-ylethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID61197892
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name3-(1-pyridin-3-ylethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC(NC(=O)N1CSCC1C(=O)O)c1cccnc1
InChIInChI=1S/C12H15N3O3S/c1-8(9-3-2-4-13-5-9)14-12(18)15-7-19-6-10(15)11(16)17/h2-5,8,10H,6-7H2,1H3,(H,14,18)(H,16,17)
InChIKeyBOBBXHVOJDDJGW-UHFFFAOYSA-N
XLogP1.31
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-3-(1-phenylethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61189106
(4R)-3-(pyridin-3-ylmethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61200404
(4R)-3-(2-pyridin-3-ylethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61203852
3-(pyridine-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 13375478
3-[(4-methyl-3-pyridinyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 63327691
2-(1-pyridin-3-ylethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 54918472
(4S)-3-(2-methylpropanoyl)-N-[(1R)-1-phenylethyl]-1,3-thiazolidine-4-carboxamide
CID 809737
4-methyl-2-[[(1S)-1-pyridin-3-ylethyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 104919786
3-(1-pyridin-3-ylethylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 66030232
4-(1-pyridin-2-ylethylcarbamoyl)thiomorpholine-3-carboxylic acid
CID 82904549
3-(isoquinolin-5-ylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61205607
1-methyl-3-(1-pyridin-3-ylethyl)urea
CID 115576611

Frequently Asked Questions

What is the IUPAC name of 3-(1-pyridin-3-ylethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(1-pyridin-3-ylethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid (CID 61197892) is 3-(1-pyridin-3-ylethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(1-pyridin-3-ylethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(1-pyridin-3-ylethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid is CC(NC(=O)N1CSCC1C(=O)O)c1cccnc1.
What is the InChIKey of 3-(1-pyridin-3-ylethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is BOBBXHVOJDDJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-8(9-3-2-4-13-5-9)14-12(18)15-7-19-6-10(15)11(16)17/h2-5,8,10H,6-7H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 3-(1-pyridin-3-ylethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid?
3-(1-pyridin-3-ylethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 281.34 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-pyridin-3-ylethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 61197892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).