4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylic acid

C9H13N3O3S — CID 21100279

IUPAC4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2ncc(CO)s2)CC1
InChIInChI=1S/C9H13N3O3S/c13-6-7-5-10-8(16-7)11-1-3-12(4-2-11)9(14)15/h5,13H,1-4,6H2,(H,14,15)
InChIKeyJEGOYGPUGBLMEB-UHFFFAOYSA-N
MW243.29 g/mol
LogP0.44
Rot. Bonds2

About 4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylic acid

4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylic acid (PubChem CID 21100279) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is 4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylic acid
PubChem CID21100279
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Name4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2ncc(CO)s2)CC1
InChIInChI=1S/C9H13N3O3S/c13-6-7-5-10-8(16-7)11-1-3-12(4-2-11)9(14)15/h5,13H,1-4,6H2,(H,14,15)
InChIKeyJEGOYGPUGBLMEB-UHFFFAOYSA-N
XLogP0.44
TPSA76.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylic acid (CID 21100279) is 4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylic acid is O=C(O)N1CCN(c2ncc(CO)s2)CC1.
What is the InChIKey of 4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylic acid?
The InChIKey is JEGOYGPUGBLMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S/c13-6-7-5-10-8(16-7)11-1-3-12(4-2-11)9(14)15/h5,13H,1-4,6H2,(H,14,15).
What are the key properties of 4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylic acid?
4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylic acid has a molecular weight of 243.29 g/mol, XLogP of 0.44, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 21100279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).