3-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-N-(4-fluorophenyl)-1,2,4-thiadiazol-5-amine

C18H22BF2N3O2S — CID 171112249

IUPAC3-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-N-(4-fluorophenyl)-1,2,4-thiadiazol-5-amine
SMILESCC(Cc1nsc(Nc2ccc(F)cc2)n1)=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H22BF2N3O2S/c1-11(15(21)19-25-17(2,3)18(4,5)26-19)10-14-23-16(27-24-14)22-13-8-6-12(20)7-9-13/h6-9H,10H2,1-5H3,(H,22,23,24)
InChIKeyNCXFUBWQENPBBT-UHFFFAOYSA-N
MW393.27 g/mol
LogP4.84
Rot. Bonds5

About 3-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-N-(4-fluorophenyl)-1,2,4-thiadiazol-5-amine

3-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-N-(4-fluorophenyl)-1,2,4-thiadiazol-5-amine (PubChem CID 171112249) has the molecular formula C18H22BF2N3O2S and a molecular weight of 393.27 g/mol. Its IUPAC name is 3-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-N-(4-fluorophenyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-N-(4-fluorophenyl)-1,2,4-thiadiazol-5-amine
PubChem CID171112249
Molecular FormulaC18H22BF2N3O2S
Molecular Weight393.27 g/mol
Exact Mass393.15
IUPAC Name3-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-N-(4-fluorophenyl)-1,2,4-thiadiazol-5-amine
SMILESCC(Cc1nsc(Nc2ccc(F)cc2)n1)=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H22BF2N3O2S/c1-11(15(21)19-25-17(2,3)18(4,5)26-19)10-14-23-16(27-24-14)22-13-8-6-12(20)7-9-13/h6-9H,10H2,1-5H3,(H,22,23,24)
InChIKeyNCXFUBWQENPBBT-UHFFFAOYSA-N
XLogP4.84
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.27
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-N-(4-fluorophenyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-N-(4-fluorophenyl)-1,2,4-thiadiazol-5-amine (CID 171112249) is 3-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-N-(4-fluorophenyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-N-(4-fluorophenyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-N-(4-fluorophenyl)-1,2,4-thiadiazol-5-amine is CC(Cc1nsc(Nc2ccc(F)cc2)n1)=C(F)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 3-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-N-(4-fluorophenyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is NCXFUBWQENPBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BF2N3O2S/c1-11(15(21)19-25-17(2,3)18(4,5)26-19)10-14-23-16(27-24-14)22-13-8-6-12(20)7-9-13/h6-9H,10H2,1-5H3,(H,22,23,24).
What are the key properties of 3-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-N-(4-fluorophenyl)-1,2,4-thiadiazol-5-amine?
3-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-N-(4-fluorophenyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 393.27 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-N-(4-fluorophenyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 171112249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).