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

C9H13N3O2S — CID 117215834

IUPAC3-(piperazin-1-ylmethyl)-1,2-thiazole-5-carboxylic acid
SMILESO=C(O)c1cc(CN2CCNCC2)ns1
InChIInChI=1S/C9H13N3O2S/c13-9(14)8-5-7(11-15-8)6-12-3-1-10-2-4-12/h5,10H,1-4,6H2,(H,13,14)
InChIKeyNHXKUGQXGVPMHS-UHFFFAOYSA-N
MW227.29 g/mol
LogP0.25
Rot. Bonds3

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

3-(piperazin-1-ylmethyl)-1,2-thiazole-5-carboxylic acid (PubChem CID 117215834) has the molecular formula C9H13N3O2S and a molecular weight of 227.29 g/mol. Its IUPAC name is 3-(piperazin-1-ylmethyl)-1,2-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(piperazin-1-ylmethyl)-1,2-thiazole-5-carboxylic acid
PubChem CID117215834
Molecular FormulaC9H13N3O2S
Molecular Weight227.29 g/mol
Exact Mass227.07
IUPAC Name3-(piperazin-1-ylmethyl)-1,2-thiazole-5-carboxylic acid
SMILESO=C(O)c1cc(CN2CCNCC2)ns1
InChIInChI=1S/C9H13N3O2S/c13-9(14)8-5-7(11-15-8)6-12-3-1-10-2-4-12/h5,10H,1-4,6H2,(H,13,14)
InChIKeyNHXKUGQXGVPMHS-UHFFFAOYSA-N
XLogP0.25
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[6-(piperazin-1-ylmethyl)-2-pyridinyl]methyl]piperazine;tetrahydrochloride
CID 18770451
5-(piperazin-1-ylmethyl)-1,2-oxazole-3-carboxylic acid
CID 61397942
5-(piperazin-1-ylmethyl)-1,3-oxazole-2-carboxylic acid
CID 117192336
2-methyl-4-(piperazin-1-ylmethyl)-1,3-thiazole;dihydrochloride
CID 46735539
3-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride
CID 120982492
1-(pyridin-2-ylmethyl)piperazine;bis(2,2,2-trifluoroacetic acid)
CID 22648051
6-(1,4-diazepan-1-ylmethyl)-1-benzothiophene-2-carboxylic acid
CID 169229612
2-[7-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;dihydrochloride
CID 154804834
2-piperazin-1-ylacetic acid;dihydrochloride
CID 53433190
1,1-dioxo-2-(piperazin-1-ylmethyl)-1,3-thiazole-4-carboxylic acid
CID 117186849
3-(piperazin-1-ylmethyl)furan-2-carboxylic acid;dihydrochloride
CID 50988437
2-hydroxy-2-[4-(piperazin-1-ylmethyl)phenyl]acetic acid
CID 117379200

Frequently Asked Questions

What is the IUPAC name of 3-(piperazin-1-ylmethyl)-1,2-thiazole-5-carboxylic acid?
The IUPAC name of 3-(piperazin-1-ylmethyl)-1,2-thiazole-5-carboxylic acid (CID 117215834) is 3-(piperazin-1-ylmethyl)-1,2-thiazole-5-carboxylic acid.
What is the SMILES notation for 3-(piperazin-1-ylmethyl)-1,2-thiazole-5-carboxylic acid?
The canonical SMILES for 3-(piperazin-1-ylmethyl)-1,2-thiazole-5-carboxylic acid is O=C(O)c1cc(CN2CCNCC2)ns1.
What is the InChIKey of 3-(piperazin-1-ylmethyl)-1,2-thiazole-5-carboxylic acid?
The InChIKey is NHXKUGQXGVPMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S/c13-9(14)8-5-7(11-15-8)6-12-3-1-10-2-4-12/h5,10H,1-4,6H2,(H,13,14).
What are the key properties of 3-(piperazin-1-ylmethyl)-1,2-thiazole-5-carboxylic acid?
3-(piperazin-1-ylmethyl)-1,2-thiazole-5-carboxylic acid has a molecular weight of 227.29 g/mol, XLogP of 0.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(piperazin-1-ylmethyl)-1,2-thiazole-5-carboxylic acid is sourced from PubChem (CID 117215834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).