4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentanoic acid

C8H10F3N3O2S — CID 114449379

IUPAC4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentanoic acid
SMILESCC(CCC(=O)O)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C8H10F3N3O2S/c1-4(2-3-5(15)16)12-7-14-13-6(17-7)8(9,10)11/h4H,2-3H2,1H3,(H,12,14)(H,15,16)
InChIKeyPCGYACXAMRJTFJ-UHFFFAOYSA-N
MW269.25 g/mol
LogP2.22
Rot. Bonds5

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

4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentanoic acid (PubChem CID 114449379) has the molecular formula C8H10F3N3O2S and a molecular weight of 269.25 g/mol. Its IUPAC name is 4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentanoic acid.

Molecular Properties

Compound Name4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentanoic acid
PubChem CID114449379
Molecular FormulaC8H10F3N3O2S
Molecular Weight269.25 g/mol
Exact Mass269.04
IUPAC Name4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentanoic acid
SMILESCC(CCC(=O)O)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C8H10F3N3O2S/c1-4(2-3-5(15)16)12-7-14-13-6(17-7)8(9,10)11/h4H,2-3H2,1H3,(H,12,14)(H,15,16)
InChIKeyPCGYACXAMRJTFJ-UHFFFAOYSA-N
XLogP2.22
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]pentanoic acid
CID 107648177
N-(1-methylsulfanylpropan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 114448589
2-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butanoic acid
CID 114449470
4-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentan-1-ol
CID 104924469
(2S)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hexanoic acid
CID 122062775
3-methyl-2-[[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]methyl]butanoic acid
CID 114449398
3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]propanoic acid
CID 122074663
1-(3-hydroxybutyl)-1-methyl-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 111578913
2-methyl-3-(methylamino)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 119705214
2-amino-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide;hydrochloride
CID 119279568
(3R)-3-methyl-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-1-ol
CID 99700531
2,2-dimethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 784732

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentanoic acid?
The IUPAC name of 4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentanoic acid (CID 114449379) is 4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentanoic acid.
What is the SMILES notation for 4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentanoic acid?
The canonical SMILES for 4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentanoic acid is CC(CCC(=O)O)Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of 4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentanoic acid?
The InChIKey is PCGYACXAMRJTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O2S/c1-4(2-3-5(15)16)12-7-14-13-6(17-7)8(9,10)11/h4H,2-3H2,1H3,(H,12,14)(H,15,16).
What are the key properties of 4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentanoic acid?
4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentanoic acid has a molecular weight of 269.25 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentanoic acid is sourced from PubChem (CID 114449379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).