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

C9H12F3N3O2S — CID 122062775

IUPAC(2S)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hexanoic acid
SMILESCCCC[C@H](Nc1nnc(C(F)(F)F)s1)C(=O)O
InChIInChI=1S/C9H12F3N3O2S/c1-2-3-4-5(6(16)17)13-8-15-14-7(18-8)9(10,11)12/h5H,2-4H2,1H3,(H,13,15)(H,16,17)/t5-/m0/s1
InChIKeyCHCPPCWHZSRCNA-YFKPBYRVSA-N
MW283.28 g/mol
LogP2.61
Rot. Bonds6

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

(2S)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hexanoic acid (PubChem CID 122062775) has the molecular formula C9H12F3N3O2S and a molecular weight of 283.28 g/mol. Its IUPAC name is (2S)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hexanoic acid
PubChem CID122062775
Molecular FormulaC9H12F3N3O2S
Molecular Weight283.28 g/mol
Exact Mass283.06
IUPAC Name(2S)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hexanoic acid
SMILESCCCC[C@H](Nc1nnc(C(F)(F)F)s1)C(=O)O
InChIInChI=1S/C9H12F3N3O2S/c1-2-3-4-5(6(16)17)13-8-15-14-7(18-8)9(10,11)12/h5H,2-4H2,1H3,(H,13,15)(H,16,17)/t5-/m0/s1
InChIKeyCHCPPCWHZSRCNA-YFKPBYRVSA-N
XLogP2.61
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hexanoic acid with MolForge

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Related Compounds

2-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butanoic acid
CID 114449470
4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentanoic acid
CID 114449379
(2S)-2-[(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)amino]hexanoic acid
CID 122062814
2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]pentanoic acid
CID 122060590
2-[(4-methyl-1,3-thiazol-2-yl)amino]hexanoic acid
CID 43470226
4-methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]pentan-1-ol
CID 104924469
2-methyl-3-(methylamino)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 119705214
2-[2-(trifluoromethoxy)anilino]hexanoic acid
CID 103233518
(2S)-2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]hexanoic acid
CID 122062834
2-(2,2,2-trifluoroethoxyamino)hexanoic acid
CID 103261646
N-(1-methylsulfanylpropan-2-yl)-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 114448589
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-ethylhexanamide
CID 2914170

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hexanoic acid (CID 122062775) is (2S)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hexanoic acid is CCCC[C@H](Nc1nnc(C(F)(F)F)s1)C(=O)O.
What is the InChIKey of (2S)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hexanoic acid?
The InChIKey is CHCPPCWHZSRCNA-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H12F3N3O2S/c1-2-3-4-5(6(16)17)13-8-15-14-7(18-8)9(10,11)12/h5H,2-4H2,1H3,(H,13,15)(H,16,17)/t5-/m0/s1.
What are the key properties of (2S)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hexanoic acid?
(2S)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hexanoic acid has a molecular weight of 283.28 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]hexanoic acid is sourced from PubChem (CID 122062775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).