2-(2-fluorophenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide

C13H14FN3O2S2 — CID 44791669

IUPAC2-(2-fluorophenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCCC(Oc1ccccc1F)C(=O)Nc1nnc(SC)s1
InChIInChI=1S/C13H14FN3O2S2/c1-3-9(19-10-7-5-4-6-8(10)14)11(18)15-12-16-17-13(20-2)21-12/h4-7,9H,3H2,1-2H3,(H,15,16,18)
InChIKeyUZYJEMBBERLJEQ-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.20
Rot. Bonds6

About 2-(2-fluorophenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide

2-(2-fluorophenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide (PubChem CID 44791669) has the molecular formula C13H14FN3O2S2 and a molecular weight of 327.41 g/mol. Its IUPAC name is 2-(2-fluorophenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide.

Molecular Properties

Compound Name2-(2-fluorophenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
PubChem CID44791669
Molecular FormulaC13H14FN3O2S2
Molecular Weight327.41 g/mol
Exact Mass327.05
IUPAC Name2-(2-fluorophenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCCC(Oc1ccccc1F)C(=O)Nc1nnc(SC)s1
InChIInChI=1S/C13H14FN3O2S2/c1-3-9(19-10-7-5-4-6-8(10)14)11(18)15-12-16-17-13(20-2)21-12/h4-7,9H,3H2,1-2H3,(H,15,16,18)
InChIKeyUZYJEMBBERLJEQ-UHFFFAOYSA-N
XLogP3.20
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

2-(2-fluorophenoxy)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133184799
2-(2-chlorophenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133160961
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(2-fluorophenoxy)butanamide
CID 17013028
(2R)-2-(2,3-dimethylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 100764945
2-(2-fluorophenoxy)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide
CID 18864456
N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2-naphthalen-2-yloxybutanamide
CID 133235269
(2S)-2-(2,4-dimethylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 99719042
2-(4-ethylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133235749
2-(4-chloro-3-methylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133219396
(2R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-phenoxybutanamide
CID 842074
2-(2-fluorophenoxy)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 3323136
(2S)-2-(2-fluorophenoxy)-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide
CID 35122221

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
The IUPAC name of 2-(2-fluorophenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide (CID 44791669) is 2-(2-fluorophenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide.
What is the SMILES notation for 2-(2-fluorophenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
The canonical SMILES for 2-(2-fluorophenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide is CCC(Oc1ccccc1F)C(=O)Nc1nnc(SC)s1.
What is the InChIKey of 2-(2-fluorophenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
The InChIKey is UZYJEMBBERLJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2S2/c1-3-9(19-10-7-5-4-6-8(10)14)11(18)15-12-16-17-13(20-2)21-12/h4-7,9H,3H2,1-2H3,(H,15,16,18).
What are the key properties of 2-(2-fluorophenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
2-(2-fluorophenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide has a molecular weight of 327.41 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide is sourced from PubChem (CID 44791669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).