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

C13H14N4O2S — CID 68776950

IUPAC4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIInChI=1S/C13H14N4O2S/c18-13(19)17-8-6-16(7-9-17)12-14-11(15-20-12)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,18,19)
InChIKeyNWJMJVOTFMWHGR-UHFFFAOYSA-N
MW290.35 g/mol
LogP2.01
Rot. Bonds2

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

4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxylic acid (PubChem CID 68776950) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 g/mol. Its IUPAC name is 4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxylic acid
PubChem CID68776950
Molecular FormulaC13H14N4O2S
Molecular Weight290.35 g/mol
Exact Mass290.08
IUPAC Name4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2nc(-c3ccccc3)ns2)CC1
InChIInChI=1S/C13H14N4O2S/c18-13(19)17-8-6-16(7-9-17)12-14-11(15-20-12)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,18,19)
InChIKeyNWJMJVOTFMWHGR-UHFFFAOYSA-N
XLogP2.01
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxylic acid?
The IUPAC name of 4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxylic acid (CID 68776950) is 4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxylic acid is O=C(O)N1CCN(c2nc(-c3ccccc3)ns2)CC1.
What is the InChIKey of 4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxylic acid?
The InChIKey is NWJMJVOTFMWHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S/c18-13(19)17-8-6-16(7-9-17)12-14-11(15-20-12)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,18,19).
What are the key properties of 4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxylic acid?
4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxylic acid has a molecular weight of 290.35 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxylic acid is sourced from PubChem (CID 68776950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).