(2S)-4-(1,3-thiazol-5-ylmethyl)piperazine-2-carboxylic acid

C9H13N3O2S — CID 97169264

IUPAC(2S)-4-(1,3-thiazol-5-ylmethyl)piperazine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2cncs2)CCN1
InChIInChI=1S/C9H13N3O2S/c13-9(14)8-5-12(2-1-11-8)4-7-3-10-6-15-7/h3,6,8,11H,1-2,4-5H2,(H,13,14)/t8-/m0/s1
InChIKeyAVWFICPEHPCXGQ-QMMMGPOBSA-N
MW227.29 g/mol
LogP0.00
Rot. Bonds3

About (2S)-4-(1,3-thiazol-5-ylmethyl)piperazine-2-carboxylic acid

(2S)-4-(1,3-thiazol-5-ylmethyl)piperazine-2-carboxylic acid (PubChem CID 97169264) has the molecular formula C9H13N3O2S and a molecular weight of 227.29 g/mol. Its IUPAC name is (2S)-4-(1,3-thiazol-5-ylmethyl)piperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-(1,3-thiazol-5-ylmethyl)piperazine-2-carboxylic acid
PubChem CID97169264
Molecular FormulaC9H13N3O2S
Molecular Weight227.29 g/mol
Exact Mass227.07
IUPAC Name(2S)-4-(1,3-thiazol-5-ylmethyl)piperazine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2cncs2)CCN1
InChIInChI=1S/C9H13N3O2S/c13-9(14)8-5-12(2-1-11-8)4-7-3-10-6-15-7/h3,6,8,11H,1-2,4-5H2,(H,13,14)/t8-/m0/s1
InChIKeyAVWFICPEHPCXGQ-QMMMGPOBSA-N
XLogP0.00
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 ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-(1,3-thiazol-5-ylmethyl)piperazine-2-carboxylic acid?
The IUPAC name of (2S)-4-(1,3-thiazol-5-ylmethyl)piperazine-2-carboxylic acid (CID 97169264) is (2S)-4-(1,3-thiazol-5-ylmethyl)piperazine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-(1,3-thiazol-5-ylmethyl)piperazine-2-carboxylic acid?
The canonical SMILES for (2S)-4-(1,3-thiazol-5-ylmethyl)piperazine-2-carboxylic acid is O=C(O)[C@@H]1CN(Cc2cncs2)CCN1.
What is the InChIKey of (2S)-4-(1,3-thiazol-5-ylmethyl)piperazine-2-carboxylic acid?
The InChIKey is AVWFICPEHPCXGQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H13N3O2S/c13-9(14)8-5-12(2-1-11-8)4-7-3-10-6-15-7/h3,6,8,11H,1-2,4-5H2,(H,13,14)/t8-/m0/s1.
What are the key properties of (2S)-4-(1,3-thiazol-5-ylmethyl)piperazine-2-carboxylic acid?
(2S)-4-(1,3-thiazol-5-ylmethyl)piperazine-2-carboxylic acid has a molecular weight of 227.29 g/mol, XLogP of 0.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(1,3-thiazol-5-ylmethyl)piperazine-2-carboxylic acid is sourced from PubChem (CID 97169264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).