2-phenoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide

C13H12F3N3O2S — CID 2948040

IUPAC2-phenoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCCC(Oc1ccccc1)C(=O)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C13H12F3N3O2S/c1-2-9(21-8-6-4-3-5-7-8)10(20)17-12-19-18-11(22-12)13(14,15)16/h3-7,9H,2H2,1H3,(H,17,19,20)
InChIKeyLFDZVIBSCFKXSA-UHFFFAOYSA-N
MW331.32 g/mol
LogP3.35
Rot. Bonds5

About 2-phenoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide

2-phenoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 2948040) has the molecular formula C13H12F3N3O2S and a molecular weight of 331.32 g/mol. Its IUPAC name is 2-phenoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound Name2-phenoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID2948040
Molecular FormulaC13H12F3N3O2S
Molecular Weight331.32 g/mol
Exact Mass331.06
IUPAC Name2-phenoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCCC(Oc1ccccc1)C(=O)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C13H12F3N3O2S/c1-2-9(21-8-6-4-3-5-7-8)10(20)17-12-19-18-11(22-12)13(14,15)16/h3-7,9H,2H2,1H3,(H,17,19,20)
InChIKeyLFDZVIBSCFKXSA-UHFFFAOYSA-N
XLogP3.35
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-ethoxyphenoxy)-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 729595
2-phenoxy-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 2102404
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-phenoxyacetamide
CID 2852882
N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-phenoxybutanamide
CID 3148068
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-(4-fluorophenoxy)acetamide
CID 976078
2-Methoxy-N-(5-phenoxymethyl-[1,3,4]thiadiazol-2-yl)-acetamide
CID 652594
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenoxyacetamide
CID 811240
{5-[2-(4-Methoxy-phenoxy)-acetylamino]-[1,3,4]thiadiazol-2-yl}-acetic acid ethyl ester
CID 1400074
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-phenoxypropanamide
CID 2932483
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3957929
N-(5-pentyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4354530
N-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-2-(2-fluorophenoxy)acetamide
CID 921302

Frequently Asked Questions

What is the IUPAC name of 2-phenoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of 2-phenoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide (CID 2948040) is 2-phenoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for 2-phenoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for 2-phenoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide is CCC(Oc1ccccc1)C(=O)Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of 2-phenoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is LFDZVIBSCFKXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2S/c1-2-9(21-8-6-4-3-5-7-8)10(20)17-12-19-18-11(22-12)13(14,15)16/h3-7,9H,2H2,1H3,(H,17,19,20).
What are the key properties of 2-phenoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?
2-phenoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 331.32 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 2948040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).