2-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxylic acid

C13H14N4O2S — CID 69387946

IUPAC2-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCNCC1c1nc(-c2ccccc2)ns1
InChIInChI=1S/C13H14N4O2S/c18-13(19)17-7-6-14-8-10(17)12-15-11(16-20-12)9-4-2-1-3-5-9/h1-5,10,14H,6-8H2,(H,18,19)
InChIKeyMYMJQVAXCCFECY-UHFFFAOYSA-N
MW290.35 g/mol
LogP1.83
Rot. Bonds2

About 2-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxylic acid

2-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxylic acid (PubChem CID 69387946) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 g/mol. Its IUPAC name is 2-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxylic acid
PubChem CID69387946
Molecular FormulaC13H14N4O2S
Molecular Weight290.35 g/mol
Exact Mass290.08
IUPAC Name2-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCNCC1c1nc(-c2ccccc2)ns1
InChIInChI=1S/C13H14N4O2S/c18-13(19)17-7-6-14-8-10(17)12-15-11(16-20-12)9-4-2-1-3-5-9/h1-5,10,14H,6-8H2,(H,18,19)
InChIKeyMYMJQVAXCCFECY-UHFFFAOYSA-N
XLogP1.83
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxylic acid?
The IUPAC name of 2-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxylic acid (CID 69387946) is 2-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxylic acid.
What is the SMILES notation for 2-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxylic acid?
The canonical SMILES for 2-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxylic acid is O=C(O)N1CCNCC1c1nc(-c2ccccc2)ns1.
What is the InChIKey of 2-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxylic acid?
The InChIKey is MYMJQVAXCCFECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S/c18-13(19)17-7-6-14-8-10(17)12-15-11(16-20-12)9-4-2-1-3-5-9/h1-5,10,14H,6-8H2,(H,18,19).
What are the key properties of 2-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxylic acid?
2-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxylic acid has a molecular weight of 290.35 g/mol, XLogP of 1.83, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxylic acid is sourced from PubChem (CID 69387946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).