4-fluoro-N-(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)benzamide

C13H9FN4O2S — CID 2239640

IUPAC4-fluoro-N-(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)benzamide
SMILESCc1nn2c(=O)c(NC(=O)c3ccc(F)cc3)cnc2s1
InChIInChI=1S/C13H9FN4O2S/c1-7-17-18-12(20)10(6-15-13(18)21-7)16-11(19)8-2-4-9(14)5-3-8/h2-6H,1H3,(H,16,19)
InChIKeyBLSUFFATMCNMTO-UHFFFAOYSA-N
MW304.31 g/mol
LogP1.85
Rot. Bonds2

About 4-fluoro-N-(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)benzamide

4-fluoro-N-(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)benzamide (PubChem CID 2239640) has the molecular formula C13H9FN4O2S and a molecular weight of 304.31 g/mol. Its IUPAC name is 4-fluoro-N-(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)benzamide.

Molecular Properties

Compound Name4-fluoro-N-(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)benzamide
PubChem CID2239640
Molecular FormulaC13H9FN4O2S
Molecular Weight304.31 g/mol
Exact Mass304.04
IUPAC Name4-fluoro-N-(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)benzamide
SMILESCc1nn2c(=O)c(NC(=O)c3ccc(F)cc3)cnc2s1
InChIInChI=1S/C13H9FN4O2S/c1-7-17-18-12(20)10(6-15-13(18)21-7)16-11(19)8-2-4-9(14)5-3-8/h2-6H,1H3,(H,16,19)
InChIKeyBLSUFFATMCNMTO-UHFFFAOYSA-N
XLogP1.85
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-N-(2-methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)benzamide
CID 3971209
N-(4-amino-2-((2-(tert-butylamino)-2-oxoethyl)thio)-6-oxo-1,6-dihydropyrimidin-5-yl)-2-fluorobenzamide
CID 135541130
4-methyl-N-(2-methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)benzamide
CID 2233157
4-fluoro-N-(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide
CID 2380799
N-(2-butyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-2-chlorobenzamide
CID 18891516
2-chloro-N-(2-isopropyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)benzamide
CID 18891564
N-(4-amino-2-((2-(isopropylamino)-2-oxoethyl)thio)-6-oxo-1,6-dihydropyrimidin-5-yl)-2-fluorobenzamide
CID 135521539
4-fluoro-N-(5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)benzamide
CID 801344
{2-Methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-7-YL}methyl 2-[(4-fluorophenyl)formamido]acetate
CID 16026659
2-fluoro-N-{7-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl}benzamide
CID 16933429
4-fluoro-N-{7-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl}benzamide
CID 16933431
2,6-difluoro-N-(7-methyl-5-oxo-5H-thiazolo[3,2-a]pyrimidin-6-yl)benzamide
CID 16933432

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)benzamide?
The IUPAC name of 4-fluoro-N-(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)benzamide (CID 2239640) is 4-fluoro-N-(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)benzamide.
What is the SMILES notation for 4-fluoro-N-(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)benzamide?
The canonical SMILES for 4-fluoro-N-(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)benzamide is Cc1nn2c(=O)c(NC(=O)c3ccc(F)cc3)cnc2s1.
What is the InChIKey of 4-fluoro-N-(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)benzamide?
The InChIKey is BLSUFFATMCNMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN4O2S/c1-7-17-18-12(20)10(6-15-13(18)21-7)16-11(19)8-2-4-9(14)5-3-8/h2-6H,1H3,(H,16,19).
What are the key properties of 4-fluoro-N-(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)benzamide?
4-fluoro-N-(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)benzamide has a molecular weight of 304.31 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)benzamide is sourced from PubChem (CID 2239640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).