4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]butanoic acid

C11H15F3N4O2S — CID 58576548

IUPAC4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]butanoic acid
SMILESO=C(O)CCCN1CCN(c2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C11H15F3N4O2S/c12-11(13,14)9-15-16-10(21-9)18-6-4-17(5-7-18)3-1-2-8(19)20/h1-7H2,(H,19,20)
InChIKeyPZBMCSHSCSBUNI-UHFFFAOYSA-N
MW324.33 g/mol
LogP1.54
Rot. Bonds5

About 4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]butanoic acid

4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]butanoic acid (PubChem CID 58576548) has the molecular formula C11H15F3N4O2S and a molecular weight of 324.33 g/mol. Its IUPAC name is 4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]butanoic acid
PubChem CID58576548
Molecular FormulaC11H15F3N4O2S
Molecular Weight324.33 g/mol
Exact Mass324.09
IUPAC Name4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]butanoic acid
SMILESO=C(O)CCCN1CCN(c2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C11H15F3N4O2S/c12-11(13,14)9-15-16-10(21-9)18-6-4-17(5-7-18)3-1-2-8(19)20/h1-7H2,(H,19,20)
InChIKeyPZBMCSHSCSBUNI-UHFFFAOYSA-N
XLogP1.54
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]butanoic acid?
The IUPAC name of 4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]butanoic acid (CID 58576548) is 4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]butanoic acid.
What is the SMILES notation for 4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]butanoic acid?
The canonical SMILES for 4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]butanoic acid is O=C(O)CCCN1CCN(c2nnc(C(F)(F)F)s2)CC1.
What is the InChIKey of 4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]butanoic acid?
The InChIKey is PZBMCSHSCSBUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4O2S/c12-11(13,14)9-15-16-10(21-9)18-6-4-17(5-7-18)3-1-2-8(19)20/h1-7H2,(H,19,20).
What are the key properties of 4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]butanoic acid?
4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]butanoic acid has a molecular weight of 324.33 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]butanoic acid is sourced from PubChem (CID 58576548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).