1,1-dioxo-2-(piperazin-1-ylmethyl)-1,3-thiazole-4-carboxylic acid

C9H13N3O4S — CID 117186849

IUPAC1,1-dioxo-2-(piperazin-1-ylmethyl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)C1=CS(=O)(=O)C(CN2CCNCC2)=N1
InChIInChI=1S/C9H13N3O4S/c13-9(14)7-6-17(15,16)8(11-7)5-12-3-1-10-2-4-12/h6,10H,1-5H2,(H,13,14)
InChIKeyRPQPXWRXXPHJBE-UHFFFAOYSA-N
MW259.29 g/mol
LogP-1.36
Rot. Bonds3

About 1,1-dioxo-2-(piperazin-1-ylmethyl)-1,3-thiazole-4-carboxylic acid

1,1-dioxo-2-(piperazin-1-ylmethyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 117186849) has the molecular formula C9H13N3O4S and a molecular weight of 259.29 g/mol. Its IUPAC name is 1,1-dioxo-2-(piperazin-1-ylmethyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name1,1-dioxo-2-(piperazin-1-ylmethyl)-1,3-thiazole-4-carboxylic acid
PubChem CID117186849
Molecular FormulaC9H13N3O4S
Molecular Weight259.29 g/mol
Exact Mass259.06
IUPAC Name1,1-dioxo-2-(piperazin-1-ylmethyl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)C1=CS(=O)(=O)C(CN2CCNCC2)=N1
InChIInChI=1S/C9H13N3O4S/c13-9(14)7-6-17(15,16)8(11-7)5-12-3-1-10-2-4-12/h6,10H,1-5H2,(H,13,14)
InChIKeyRPQPXWRXXPHJBE-UHFFFAOYSA-N
XLogP-1.36
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors6
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 ≤ 106

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Related Compounds

1,1-dioxo-3-(piperazin-1-ylmethyl)-1,2-thiazole-5-carboxylic acid
CID 117215738
5-(piperazin-1-ylmethyl)-1,2-oxazole-3-carboxylic acid
CID 61397942
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)-1,2-thiazole-5-carboxylic acid
CID 117215834
N-methyl-4-(piperazin-1-ylmethyl)benzamide
CID 82166251
5-(piperazin-1-ylmethyl)-1,3-oxazole-2-carboxylic acid
CID 117192336
azane;1-benzylpiperazine
CID 174866973
2-(piperazin-1-ylmethyl)-1-propan-2-ylimidazole-4-carboxylic acid
CID 117187557
2-[4-(piperazin-1-ylmethyl)phenoxy]acetic acid
CID 83525519
2-[2-[bis(carboxymethyl)amino]ethyl-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]amino]acetic acid
CID 101188136
N-(1H-imidazol-2-yl)-2-piperazin-1-ylacetamide
CID 63563737

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-2-(piperazin-1-ylmethyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 1,1-dioxo-2-(piperazin-1-ylmethyl)-1,3-thiazole-4-carboxylic acid (CID 117186849) is 1,1-dioxo-2-(piperazin-1-ylmethyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 1,1-dioxo-2-(piperazin-1-ylmethyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 1,1-dioxo-2-(piperazin-1-ylmethyl)-1,3-thiazole-4-carboxylic acid is O=C(O)C1=CS(=O)(=O)C(CN2CCNCC2)=N1.
What is the InChIKey of 1,1-dioxo-2-(piperazin-1-ylmethyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is RPQPXWRXXPHJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4S/c13-9(14)7-6-17(15,16)8(11-7)5-12-3-1-10-2-4-12/h6,10H,1-5H2,(H,13,14).
What are the key properties of 1,1-dioxo-2-(piperazin-1-ylmethyl)-1,3-thiazole-4-carboxylic acid?
1,1-dioxo-2-(piperazin-1-ylmethyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 259.29 g/mol, XLogP of -1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-2-(piperazin-1-ylmethyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 117186849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).