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

C10H14F3N3O2S — CID 107304397

IUPAC4-methyl-2-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]pentanoic acid
SMILESCC(C)CC(CNc1nc(C(F)(F)F)ns1)C(=O)O
InChIInChI=1S/C10H14F3N3O2S/c1-5(2)3-6(7(17)18)4-14-9-15-8(16-19-9)10(11,12)13/h5-6H,3-4H2,1-2H3,(H,17,18)(H,14,15,16)
InChIKeyGLGPAYIEKRNARG-UHFFFAOYSA-N
MW297.30 g/mol
LogP2.72
Rot. Bonds6

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

4-methyl-2-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]pentanoic acid (PubChem CID 107304397) has the molecular formula C10H14F3N3O2S and a molecular weight of 297.30 g/mol. Its IUPAC name is 4-methyl-2-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]pentanoic acid
PubChem CID107304397
Molecular FormulaC10H14F3N3O2S
Molecular Weight297.30 g/mol
Exact Mass297.08
IUPAC Name4-methyl-2-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]pentanoic acid
SMILESCC(C)CC(CNc1nc(C(F)(F)F)ns1)C(=O)O
InChIInChI=1S/C10H14F3N3O2S/c1-5(2)3-6(7(17)18)4-14-9-15-8(16-19-9)10(11,12)13/h5-6H,3-4H2,1-2H3,(H,17,18)(H,14,15,16)
InChIKeyGLGPAYIEKRNARG-UHFFFAOYSA-N
XLogP2.72
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

7-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]heptanoic acid
CID 107304261
3-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
CID 107304264
2-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid
CID 107304273
3-Methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
CID 107304305
4-Methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid
CID 107304306
4-Methyl-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid
CID 107304311
2-Methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
CID 107304320
2-Cyclopropyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetic acid
CID 107304321
5-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid
CID 107304344
4-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid
CID 107304345
4-Ethyl-6-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]hexanoic acid
CID 107304351
4-[2-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]heptanoic acid
CID 107304352

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]pentanoic acid?
The IUPAC name of 4-methyl-2-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]pentanoic acid (CID 107304397) is 4-methyl-2-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]pentanoic acid?
The canonical SMILES for 4-methyl-2-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]pentanoic acid is CC(C)CC(CNc1nc(C(F)(F)F)ns1)C(=O)O.
What is the InChIKey of 4-methyl-2-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]pentanoic acid?
The InChIKey is GLGPAYIEKRNARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O2S/c1-5(2)3-6(7(17)18)4-14-9-15-8(16-19-9)10(11,12)13/h5-6H,3-4H2,1-2H3,(H,17,18)(H,14,15,16).
What are the key properties of 4-methyl-2-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]pentanoic acid?
4-methyl-2-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]pentanoic acid has a molecular weight of 297.30 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]pentanoic acid is sourced from PubChem (CID 107304397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).