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

C9H9F3N4O3S — CID 114449382

IUPAC2-[3-oxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-2-yl]acetic acid
SMILESO=C(O)CC1C(=O)NCCN1c1nnc(C(F)(F)F)s1
InChIInChI=1S/C9H9F3N4O3S/c10-9(11,12)7-14-15-8(20-7)16-2-1-13-6(19)4(16)3-5(17)18/h4H,1-3H2,(H,13,19)(H,17,18)
InChIKeyYCCZKLGNAZQBSS-UHFFFAOYSA-N
MW310.26 g/mol
LogP0.34
Rot. Bonds3

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

2-[3-oxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-2-yl]acetic acid (PubChem CID 114449382) has the molecular formula C9H9F3N4O3S and a molecular weight of 310.26 g/mol. Its IUPAC name is 2-[3-oxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[3-oxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-2-yl]acetic acid
PubChem CID114449382
Molecular FormulaC9H9F3N4O3S
Molecular Weight310.26 g/mol
Exact Mass310.03
IUPAC Name2-[3-oxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-2-yl]acetic acid
SMILESO=C(O)CC1C(=O)NCCN1c1nnc(C(F)(F)F)s1
InChIInChI=1S/C9H9F3N4O3S/c10-9(11,12)7-14-15-8(20-7)16-2-1-13-6(19)4(16)3-5(17)18/h4H,1-3H2,(H,13,19)(H,17,18)
InChIKeyYCCZKLGNAZQBSS-UHFFFAOYSA-N
XLogP0.34
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.26
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(5-fluoropyrimidin-2-yl)-3-oxopiperazin-2-yl]acetic acid
CID 104605926
2-[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]azetidin-3-yl]acetic acid
CID 114449392
2-[1-(2-fluorophenyl)-3-oxopiperazin-2-yl]acetic acid
CID 82019151
N,N-dimethyl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-2-carboxamide
CID 114449935
2-[1-(3,6-dimethylpyrazin-2-yl)-3-oxopiperazin-2-yl]acetic acid
CID 65418820
2-[1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-3-oxopiperazin-2-yl]acetic acid
CID 136958964
[3-methyl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-2-yl]methanol
CID 102786812
2-(3-oxo-1-thieno[3,2-d]pyrimidin-4-ylpiperazin-2-yl)acetic acid
CID 62032967
2-[1-(6-cyano-2-pyridinyl)-3-oxopiperazin-2-yl]acetic acid
CID 64588952
2-(3-oxo-1-quinazolin-2-ylpiperazin-2-yl)acetic acid
CID 114788579
1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-2-ol
CID 162534553
2-[1-(4-bromo-2-carbamoylphenyl)-3-oxopiperazin-2-yl]acetic acid
CID 114890122

Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-2-yl]acetic acid?
The IUPAC name of 2-[3-oxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-2-yl]acetic acid (CID 114449382) is 2-[3-oxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[3-oxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-2-yl]acetic acid?
The canonical SMILES for 2-[3-oxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-2-yl]acetic acid is O=C(O)CC1C(=O)NCCN1c1nnc(C(F)(F)F)s1.
What is the InChIKey of 2-[3-oxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-2-yl]acetic acid?
The InChIKey is YCCZKLGNAZQBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N4O3S/c10-9(11,12)7-14-15-8(20-7)16-2-1-13-6(19)4(16)3-5(17)18/h4H,1-3H2,(H,13,19)(H,17,18).
What are the key properties of 2-[3-oxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-2-yl]acetic acid?
2-[3-oxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-2-yl]acetic acid has a molecular weight of 310.26 g/mol, XLogP of 0.34, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-oxo-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-2-yl]acetic acid is sourced from PubChem (CID 114449382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).