1,1-dioxo-3-(piperazin-1-ylmethyl)-1,2-thiazole-5-carboxylic acid

C9H13N3O4S — CID 117215738

IUPAC1,1-dioxo-3-(piperazin-1-ylmethyl)-1,2-thiazole-5-carboxylic acid
SMILESO=C(O)C1=CC(CN2CCNCC2)=NS1(=O)=O
InChIInChI=1S/C9H13N3O4S/c13-9(14)8-5-7(11-17(8,15)16)6-12-3-1-10-2-4-12/h5,10H,1-4,6H2,(H,13,14)
InChIKeyICWANJJHXDVZEJ-UHFFFAOYSA-N
MW259.29 g/mol
LogP-1.36
Rot. Bonds3

About 1,1-dioxo-3-(piperazin-1-ylmethyl)-1,2-thiazole-5-carboxylic acid

1,1-dioxo-3-(piperazin-1-ylmethyl)-1,2-thiazole-5-carboxylic acid (PubChem CID 117215738) has the molecular formula C9H13N3O4S and a molecular weight of 259.29 g/mol. Its IUPAC name is 1,1-dioxo-3-(piperazin-1-ylmethyl)-1,2-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name1,1-dioxo-3-(piperazin-1-ylmethyl)-1,2-thiazole-5-carboxylic acid
PubChem CID117215738
Molecular FormulaC9H13N3O4S
Molecular Weight259.29 g/mol
Exact Mass259.06
IUPAC Name1,1-dioxo-3-(piperazin-1-ylmethyl)-1,2-thiazole-5-carboxylic acid
SMILESO=C(O)C1=CC(CN2CCNCC2)=NS1(=O)=O
InChIInChI=1S/C9H13N3O4S/c13-9(14)8-5-7(11-17(8,15)16)6-12-3-1-10-2-4-12/h5,10H,1-4,6H2,(H,13,14)
InChIKeyICWANJJHXDVZEJ-UHFFFAOYSA-N
XLogP-1.36
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 5-1.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1,1-dioxo-2-(piperazin-1-ylmethyl)-1,3-thiazole-4-carboxylic acid
CID 117186849
5-(piperazin-1-ylmethyl)-1,2-oxazole-3-carboxylic acid
CID 61397942
5-(piperazin-1-ylmethyl)-1,3-oxazole-2-carboxylic acid
CID 117192336
3-(piperazin-1-ylmethyl)-1,2-thiazole-5-carboxylic acid
CID 117215834
2-[4-(piperazin-1-ylmethyl)phenoxy]acetic acid
CID 83525519
2-(piperazin-1-ylmethyl)-1,3,5-triazine
CID 82468295
5-(piperazin-1-ylmethyl)pyrimidine;2,2,2-trifluoroacetic acid
CID 170306096
2-hydroxy-2-[4-(piperazin-1-ylmethyl)phenyl]acetic acid
CID 117379200
3-(piperazin-1-ylmethyl)furan-2-carboxylic acid;dihydrochloride
CID 50988437
2-(piperazin-1-ylmethyl)-1-propan-2-ylimidazole-4-carboxylic acid
CID 117187557
5-methoxy-2-(piperazin-1-ylmethyl)pyrimidine
CID 84780252
2-piperazin-1-ylacetic acid;dihydrochloride
CID 53433190

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-3-(piperazin-1-ylmethyl)-1,2-thiazole-5-carboxylic acid?
The IUPAC name of 1,1-dioxo-3-(piperazin-1-ylmethyl)-1,2-thiazole-5-carboxylic acid (CID 117215738) is 1,1-dioxo-3-(piperazin-1-ylmethyl)-1,2-thiazole-5-carboxylic acid.
What is the SMILES notation for 1,1-dioxo-3-(piperazin-1-ylmethyl)-1,2-thiazole-5-carboxylic acid?
The canonical SMILES for 1,1-dioxo-3-(piperazin-1-ylmethyl)-1,2-thiazole-5-carboxylic acid is O=C(O)C1=CC(CN2CCNCC2)=NS1(=O)=O.
What is the InChIKey of 1,1-dioxo-3-(piperazin-1-ylmethyl)-1,2-thiazole-5-carboxylic acid?
The InChIKey is ICWANJJHXDVZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4S/c13-9(14)8-5-7(11-17(8,15)16)6-12-3-1-10-2-4-12/h5,10H,1-4,6H2,(H,13,14).
What are the key properties of 1,1-dioxo-3-(piperazin-1-ylmethyl)-1,2-thiazole-5-carboxylic acid?
1,1-dioxo-3-(piperazin-1-ylmethyl)-1,2-thiazole-5-carboxylic acid has a molecular weight of 259.29 g/mol, XLogP of -1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-3-(piperazin-1-ylmethyl)-1,2-thiazole-5-carboxylic acid is sourced from PubChem (CID 117215738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).