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

C9H12F3N3O2S — CID 107304438

IUPAC2-methyl-5-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid
SMILESCC(CCCNc1nc(C(F)(F)F)ns1)C(=O)O
InChIInChI=1S/C9H12F3N3O2S/c1-5(6(16)17)3-2-4-13-8-14-7(15-18-8)9(10,11)12/h5H,2-4H2,1H3,(H,16,17)(H,13,14,15)
InChIKeyPEWYUWOILPRDEJ-UHFFFAOYSA-N
MW283.28 g/mol
LogP2.47
Rot. Bonds6

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

2-methyl-5-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid (PubChem CID 107304438) has the molecular formula C9H12F3N3O2S and a molecular weight of 283.28 g/mol. Its IUPAC name is 2-methyl-5-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid.

Molecular Properties

Compound Name2-methyl-5-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid
PubChem CID107304438
Molecular FormulaC9H12F3N3O2S
Molecular Weight283.28 g/mol
Exact Mass283.06
IUPAC Name2-methyl-5-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid
SMILESCC(CCCNc1nc(C(F)(F)F)ns1)C(=O)O
InChIInChI=1S/C9H12F3N3O2S/c1-5(6(16)17)3-2-4-13-8-14-7(15-18-8)9(10,11)12/h5H,2-4H2,1H3,(H,16,17)(H,13,14,15)
InChIKeyPEWYUWOILPRDEJ-UHFFFAOYSA-N
XLogP2.47
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 ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid?
The IUPAC name of 2-methyl-5-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid (CID 107304438) is 2-methyl-5-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid.
What is the SMILES notation for 2-methyl-5-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid?
The canonical SMILES for 2-methyl-5-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid is CC(CCCNc1nc(C(F)(F)F)ns1)C(=O)O.
What is the InChIKey of 2-methyl-5-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid?
The InChIKey is PEWYUWOILPRDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2S/c1-5(6(16)17)3-2-4-13-8-14-7(15-18-8)9(10,11)12/h5H,2-4H2,1H3,(H,16,17)(H,13,14,15).
What are the key properties of 2-methyl-5-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid?
2-methyl-5-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid has a molecular weight of 283.28 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid is sourced from PubChem (CID 107304438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).