S-[4-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]phenyl] N,N-dimethylcarbamothioate

C20H19FN4O3S — CID 56580062

IUPACS-[4-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccc(NC(=O)CCc2nc(-c3ccc(F)cc3)no2)cc1
InChIInChI=1S/C20H19FN4O3S/c1-25(2)20(27)29-16-9-7-15(8-10-16)22-17(26)11-12-18-23-19(24-28-18)13-3-5-14(21)6-4-13/h3-10H,11-12H2,1-2H3,(H,22,26)
InChIKeyPGRZIEHEAZZLCE-UHFFFAOYSA-N
MW414.46 g/mol
LogP4.22
Rot. Bonds6

About S-[4-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]phenyl] N,N-dimethylcarbamothioate

S-[4-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]phenyl] N,N-dimethylcarbamothioate (PubChem CID 56580062) has the molecular formula C20H19FN4O3S and a molecular weight of 414.46 g/mol. Its IUPAC name is S-[4-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[4-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]phenyl] N,N-dimethylcarbamothioate
PubChem CID56580062
Molecular FormulaC20H19FN4O3S
Molecular Weight414.46 g/mol
Exact Mass414.12
IUPAC NameS-[4-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccc(NC(=O)CCc2nc(-c3ccc(F)cc3)no2)cc1
InChIInChI=1S/C20H19FN4O3S/c1-25(2)20(27)29-16-9-7-15(8-10-16)22-17(26)11-12-18-23-19(24-28-18)13-3-5-14(21)6-4-13/h3-10H,11-12H2,1-2H3,(H,22,26)
InChIKeyPGRZIEHEAZZLCE-UHFFFAOYSA-N
XLogP4.22
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-fluorophenyl)-3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100762327
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylsulfanylphenyl)propanamide
CID 9180330
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-propan-2-yloxyphenyl)propanamide
CID 110330770
N-(4-chlorophenyl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 38886325
3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-(4-phenylphenyl)propanamide
CID 9192093
N-[4-(dimethylamino)phenyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
CID 110330622
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-phenylmethoxyphenyl)propanamide
CID 9034807
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methyl-3-sulfamoylphenyl)propanamide
CID 9257330
N-(4-methylphenyl)-3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100762262
3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-phenylpropanamide
CID 3826214
N-(3,4-difluorophenyl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 9080473
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylsulfanylphenyl)butanamide
CID 38739993

Frequently Asked Questions

What is the IUPAC name of S-[4-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[4-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]phenyl] N,N-dimethylcarbamothioate (CID 56580062) is S-[4-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[4-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[4-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]phenyl] N,N-dimethylcarbamothioate is CN(C)C(=O)Sc1ccc(NC(=O)CCc2nc(-c3ccc(F)cc3)no2)cc1.
What is the InChIKey of S-[4-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]phenyl] N,N-dimethylcarbamothioate?
The InChIKey is PGRZIEHEAZZLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O3S/c1-25(2)20(27)29-16-9-7-15(8-10-16)22-17(26)11-12-18-23-19(24-28-18)13-3-5-14(21)6-4-13/h3-10H,11-12H2,1-2H3,(H,22,26).
What are the key properties of S-[4-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]phenyl] N,N-dimethylcarbamothioate?
S-[4-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]phenyl] N,N-dimethylcarbamothioate has a molecular weight of 414.46 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 56580062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).