5-[(6-oxopiperidin-3-yl)amino]-1,3-thiazole-4-carboxylic acid

C9H11N3O3S — CID 64629285

IUPAC5-[(6-oxopiperidin-3-yl)amino]-1,3-thiazole-4-carboxylic acid
SMILESO=C1CCC(Nc2scnc2C(=O)O)CN1
InChIInChI=1S/C9H11N3O3S/c13-6-2-1-5(3-10-6)12-8-7(9(14)15)11-4-16-8/h4-5,12H,1-3H2,(H,10,13)(H,14,15)
InChIKeyTWCUMQKAUXSTMI-UHFFFAOYSA-N
MW241.27 g/mol
LogP0.53
Rot. Bonds3

About 5-[(6-oxopiperidin-3-yl)amino]-1,3-thiazole-4-carboxylic acid

5-[(6-oxopiperidin-3-yl)amino]-1,3-thiazole-4-carboxylic acid (PubChem CID 64629285) has the molecular formula C9H11N3O3S and a molecular weight of 241.27 g/mol. Its IUPAC name is 5-[(6-oxopiperidin-3-yl)amino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(6-oxopiperidin-3-yl)amino]-1,3-thiazole-4-carboxylic acid
PubChem CID64629285
Molecular FormulaC9H11N3O3S
Molecular Weight241.27 g/mol
Exact Mass241.05
IUPAC Name5-[(6-oxopiperidin-3-yl)amino]-1,3-thiazole-4-carboxylic acid
SMILESO=C1CCC(Nc2scnc2C(=O)O)CN1
InChIInChI=1S/C9H11N3O3S/c13-6-2-1-5(3-10-6)12-8-7(9(14)15)11-4-16-8/h4-5,12H,1-3H2,(H,10,13)(H,14,15)
InChIKeyTWCUMQKAUXSTMI-UHFFFAOYSA-N
XLogP0.53
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-oxopiperidin-3-yl)amino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-[(6-oxopiperidin-3-yl)amino]-1,3-thiazole-4-carboxylic acid (CID 64629285) is 5-[(6-oxopiperidin-3-yl)amino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[(6-oxopiperidin-3-yl)amino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[(6-oxopiperidin-3-yl)amino]-1,3-thiazole-4-carboxylic acid is O=C1CCC(Nc2scnc2C(=O)O)CN1.
What is the InChIKey of 5-[(6-oxopiperidin-3-yl)amino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is TWCUMQKAUXSTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O3S/c13-6-2-1-5(3-10-6)12-8-7(9(14)15)11-4-16-8/h4-5,12H,1-3H2,(H,10,13)(H,14,15).
What are the key properties of 5-[(6-oxopiperidin-3-yl)amino]-1,3-thiazole-4-carboxylic acid?
5-[(6-oxopiperidin-3-yl)amino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 241.27 g/mol, XLogP of 0.53, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-oxopiperidin-3-yl)amino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 64629285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).