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

C12H18F3N3O2S — CID 107304352

IUPAC4-[2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]heptanoic acid
SMILESCCCC(CCNc1nc(C(F)(F)F)ns1)CCC(=O)O
InChIInChI=1S/C12H18F3N3O2S/c1-2-3-8(4-5-9(19)20)6-7-16-11-17-10(18-21-11)12(13,14)15/h8H,2-7H2,1H3,(H,19,20)(H,16,17,18)
InChIKeyDOLDZRODXIBCJJ-UHFFFAOYSA-N
MW325.36 g/mol
LogP3.64
Rot. Bonds9

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

4-[2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]heptanoic acid (PubChem CID 107304352) has the molecular formula C12H18F3N3O2S and a molecular weight of 325.36 g/mol. Its IUPAC name is 4-[2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]heptanoic acid.

Molecular Properties

Compound Name4-[2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]heptanoic acid
PubChem CID107304352
Molecular FormulaC12H18F3N3O2S
Molecular Weight325.36 g/mol
Exact Mass325.11
IUPAC Name4-[2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]heptanoic acid
SMILESCCCC(CCNc1nc(C(F)(F)F)ns1)CCC(=O)O
InChIInChI=1S/C12H18F3N3O2S/c1-2-3-8(4-5-9(19)20)6-7-16-11-17-10(18-21-11)12(13,14)15/h8H,2-7H2,1H3,(H,19,20)(H,16,17,18)
InChIKeyDOLDZRODXIBCJJ-UHFFFAOYSA-N
XLogP3.64
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]heptanoic acid?
The IUPAC name of 4-[2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]heptanoic acid (CID 107304352) is 4-[2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]heptanoic acid.
What is the SMILES notation for 4-[2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]heptanoic acid?
The canonical SMILES for 4-[2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]heptanoic acid is CCCC(CCNc1nc(C(F)(F)F)ns1)CCC(=O)O.
What is the InChIKey of 4-[2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]heptanoic acid?
The InChIKey is DOLDZRODXIBCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O2S/c1-2-3-8(4-5-9(19)20)6-7-16-11-17-10(18-21-11)12(13,14)15/h8H,2-7H2,1H3,(H,19,20)(H,16,17,18).
What are the key properties of 4-[2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]heptanoic acid?
4-[2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]heptanoic acid has a molecular weight of 325.36 g/mol, XLogP of 3.64, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]heptanoic acid is sourced from PubChem (CID 107304352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).