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

C12H19N3O2S — CID 82069176

IUPAC5-(piperazin-1-ylmethyl)-2-propyl-1,3-thiazole-4-carboxylic acid
SMILESCCCc1nc(C(=O)O)c(CN2CCNCC2)s1
InChIInChI=1S/C12H19N3O2S/c1-2-3-10-14-11(12(16)17)9(18-10)8-15-6-4-13-5-7-15/h13H,2-8H2,1H3,(H,16,17)
InChIKeyLETGVWQXVOUWFJ-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.20
Rot. Bonds5

About 5-(piperazin-1-ylmethyl)-2-propyl-1,3-thiazole-4-carboxylic acid

5-(piperazin-1-ylmethyl)-2-propyl-1,3-thiazole-4-carboxylic acid (PubChem CID 82069176) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 5-(piperazin-1-ylmethyl)-2-propyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(piperazin-1-ylmethyl)-2-propyl-1,3-thiazole-4-carboxylic acid
PubChem CID82069176
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name5-(piperazin-1-ylmethyl)-2-propyl-1,3-thiazole-4-carboxylic acid
SMILESCCCc1nc(C(=O)O)c(CN2CCNCC2)s1
InChIInChI=1S/C12H19N3O2S/c1-2-3-10-14-11(12(16)17)9(18-10)8-15-6-4-13-5-7-15/h13H,2-8H2,1H3,(H,16,17)
InChIKeyLETGVWQXVOUWFJ-UHFFFAOYSA-N
XLogP1.20
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(piperazin-1-ylmethyl)-2-propyl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-(piperazin-1-ylmethyl)-2-propyl-1,3-thiazole-4-carboxylic acid (CID 82069176) is 5-(piperazin-1-ylmethyl)-2-propyl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-(piperazin-1-ylmethyl)-2-propyl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-(piperazin-1-ylmethyl)-2-propyl-1,3-thiazole-4-carboxylic acid is CCCc1nc(C(=O)O)c(CN2CCNCC2)s1.
What is the InChIKey of 5-(piperazin-1-ylmethyl)-2-propyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is LETGVWQXVOUWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-2-3-10-14-11(12(16)17)9(18-10)8-15-6-4-13-5-7-15/h13H,2-8H2,1H3,(H,16,17).
What are the key properties of 5-(piperazin-1-ylmethyl)-2-propyl-1,3-thiazole-4-carboxylic acid?
5-(piperazin-1-ylmethyl)-2-propyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 269.37 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(piperazin-1-ylmethyl)-2-propyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 82069176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).