N-(2-butan-2-yl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-4-fluorobenzamide

C16H15FN4O2S — CID 16763205

IUPACN-(2-butan-2-yl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-4-fluorobenzamide
SMILESCCC(C)c1nn2c(=O)c(NC(=O)c3ccc(F)cc3)cnc2s1
InChIInChI=1S/C16H15FN4O2S/c1-3-9(2)14-20-21-15(23)12(8-18-16(21)24-14)19-13(22)10-4-6-11(17)7-5-10/h4-9H,3H2,1-2H3,(H,19,22)
InChIKeyJPUBLEUWHPHOPY-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.06
Rot. Bonds4

About N-(2-butan-2-yl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-4-fluorobenzamide

N-(2-butan-2-yl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-4-fluorobenzamide (PubChem CID 16763205) has the molecular formula C16H15FN4O2S and a molecular weight of 346.39 g/mol. Its IUPAC name is N-(2-butan-2-yl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-4-fluorobenzamide.

Molecular Properties

Compound NameN-(2-butan-2-yl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-4-fluorobenzamide
PubChem CID16763205
Molecular FormulaC16H15FN4O2S
Molecular Weight346.39 g/mol
Exact Mass346.09
IUPAC NameN-(2-butan-2-yl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-4-fluorobenzamide
SMILESCCC(C)c1nn2c(=O)c(NC(=O)c3ccc(F)cc3)cnc2s1
InChIInChI=1S/C16H15FN4O2S/c1-3-9(2)14-20-21-15(23)12(8-18-16(21)24-14)19-13(22)10-4-6-11(17)7-5-10/h4-9H,3H2,1-2H3,(H,19,22)
InChIKeyJPUBLEUWHPHOPY-UHFFFAOYSA-N
XLogP3.06
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-butan-2-yl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-4-fluorobenzamide?
The IUPAC name of N-(2-butan-2-yl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-4-fluorobenzamide (CID 16763205) is N-(2-butan-2-yl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-4-fluorobenzamide.
What is the SMILES notation for N-(2-butan-2-yl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-4-fluorobenzamide?
The canonical SMILES for N-(2-butan-2-yl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-4-fluorobenzamide is CCC(C)c1nn2c(=O)c(NC(=O)c3ccc(F)cc3)cnc2s1.
What is the InChIKey of N-(2-butan-2-yl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-4-fluorobenzamide?
The InChIKey is JPUBLEUWHPHOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4O2S/c1-3-9(2)14-20-21-15(23)12(8-18-16(21)24-14)19-13(22)10-4-6-11(17)7-5-10/h4-9H,3H2,1-2H3,(H,19,22).
What are the key properties of N-(2-butan-2-yl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-4-fluorobenzamide?
N-(2-butan-2-yl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-4-fluorobenzamide has a molecular weight of 346.39 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butan-2-yl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-4-fluorobenzamide is sourced from PubChem (CID 16763205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).