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

C9H12F3N3O2S — CID 107304311

IUPAC4-methyl-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid
SMILESCC(C)(CCC(=O)O)Nc1nc(C(F)(F)F)ns1
InChIInChI=1S/C9H12F3N3O2S/c1-8(2,4-3-5(16)17)14-7-13-6(15-18-7)9(10,11)12/h3-4H2,1-2H3,(H,16,17)(H,13,14,15)
InChIKeyDGGJWYGZONMIRW-UHFFFAOYSA-N
MW283.28 g/mol
LogP2.61
Rot. Bonds5

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

4-methyl-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid (PubChem CID 107304311) has the molecular formula C9H12F3N3O2S and a molecular weight of 283.28 g/mol. Its IUPAC name is 4-methyl-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid
PubChem CID107304311
Molecular FormulaC9H12F3N3O2S
Molecular Weight283.28 g/mol
Exact Mass283.06
IUPAC Name4-methyl-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid
SMILESCC(C)(CCC(=O)O)Nc1nc(C(F)(F)F)ns1
InChIInChI=1S/C9H12F3N3O2S/c1-8(2,4-3-5(16)17)14-7-13-6(15-18-7)9(10,11)12/h3-4H2,1-2H3,(H,16,17)(H,13,14,15)
InChIKeyDGGJWYGZONMIRW-UHFFFAOYSA-N
XLogP2.61
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
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

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Related Compounds

1-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cyclopentane-1-carboxylic acid
CID 107304294
4-Methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid
CID 107304306
4-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid
CID 107304345
2-Cyclopropyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
CID 107304359
3-Methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
CID 107304360
2-[[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]pentanoic acid
CID 107304366
2,2,3-Trimethyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
CID 107304368
5-Methyl-3-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]hexanoic acid
CID 107304372
2-Methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
CID 107304393
2-[1-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]cyclobutyl]acetic acid
CID 107304395
4-Methyl-2-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]pentanoic acid
CID 107304397
2-Methyl-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
CID 107304401

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid?
The IUPAC name of 4-methyl-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid (CID 107304311) is 4-methyl-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid.
What is the SMILES notation for 4-methyl-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid?
The canonical SMILES for 4-methyl-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid is CC(C)(CCC(=O)O)Nc1nc(C(F)(F)F)ns1.
What is the InChIKey of 4-methyl-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid?
The InChIKey is DGGJWYGZONMIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2S/c1-8(2,4-3-5(16)17)14-7-13-6(15-18-7)9(10,11)12/h3-4H2,1-2H3,(H,16,17)(H,13,14,15).
What are the key properties of 4-methyl-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid?
4-methyl-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid has a molecular weight of 283.28 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid is sourced from PubChem (CID 107304311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).