2-[4-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]acetic acid

C12H20N4O2S — CID 65273003

IUPAC2-[4-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]acetic acid
SMILESCC(C)(C)c1nsc(N2CCN(CC(=O)O)CC2)n1
InChIInChI=1S/C12H20N4O2S/c1-12(2,3)10-13-11(19-14-10)16-6-4-15(5-7-16)8-9(17)18/h4-8H2,1-3H3,(H,17,18)
InChIKeyOBXVUUKKPYCDGC-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.04
Rot. Bonds3

About 2-[4-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]acetic acid

2-[4-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]acetic acid (PubChem CID 65273003) has the molecular formula C12H20N4O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-[4-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]acetic acid
PubChem CID65273003
Molecular FormulaC12H20N4O2S
Molecular Weight284.38 g/mol
Exact Mass284.13
IUPAC Name2-[4-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]acetic acid
SMILESCC(C)(C)c1nsc(N2CCN(CC(=O)O)CC2)n1
InChIInChI=1S/C12H20N4O2S/c1-12(2,3)10-13-11(19-14-10)16-6-4-15(5-7-16)8-9(17)18/h4-8H2,1-3H3,(H,17,18)
InChIKeyOBXVUUKKPYCDGC-UHFFFAOYSA-N
XLogP1.04
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]acetic acid (CID 65273003) is 2-[4-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]acetic acid is CC(C)(C)c1nsc(N2CCN(CC(=O)O)CC2)n1.
What is the InChIKey of 2-[4-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]acetic acid?
The InChIKey is OBXVUUKKPYCDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S/c1-12(2,3)10-13-11(19-14-10)16-6-4-15(5-7-16)8-9(17)18/h4-8H2,1-3H3,(H,17,18).
What are the key properties of 2-[4-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]acetic acid?
2-[4-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]acetic acid has a molecular weight of 284.38 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-tert-butyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 65273003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).