N-(4-bromo-2-fluorophenyl)-2-(7-oxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide

C17H15BrFN5O2S — CID 50785132

IUPACN-(4-bromo-2-fluorophenyl)-2-(7-oxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
SMILESO=C(Cn1cnc2nc(N3CCCC3)sc2c1=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C17H15BrFN5O2S/c18-10-3-4-12(11(19)7-10)21-13(25)8-24-9-20-15-14(16(24)26)27-17(22-15)23-5-1-2-6-23/h3-4,7,9H,1-2,5-6,8H2,(H,21,25)
InChIKeyCTKQUFHPJPUXSO-UHFFFAOYSA-N
MW452.31 g/mol
LogP2.99
Rot. Bonds4

About N-(4-bromo-2-fluorophenyl)-2-(7-oxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide

N-(4-bromo-2-fluorophenyl)-2-(7-oxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide (PubChem CID 50785132) has the molecular formula C17H15BrFN5O2S and a molecular weight of 452.31 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-2-(7-oxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-2-(7-oxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
PubChem CID50785132
Molecular FormulaC17H15BrFN5O2S
Molecular Weight452.31 g/mol
Exact Mass451.01
IUPAC NameN-(4-bromo-2-fluorophenyl)-2-(7-oxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
SMILESO=C(Cn1cnc2nc(N3CCCC3)sc2c1=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C17H15BrFN5O2S/c18-10-3-4-12(11(19)7-10)21-13(25)8-24-9-20-15-14(16(24)26)27-17(22-15)23-5-1-2-6-23/h3-4,7,9H,1-2,5-6,8H2,(H,21,25)
InChIKeyCTKQUFHPJPUXSO-UHFFFAOYSA-N
XLogP2.99
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.31
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-fluoro-4-methylphenyl)-2-(7-oxo-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 51369199
N-(2-chlorophenyl)-2-(7-oxo-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 50785149
N-(3,5-dimethylphenyl)-2-(7-oxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 50784944
N-(5-chloro-2-methoxyphenyl)-2-(7-oxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 50785080
N-(2-bromo-4-methylphenyl)-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 50926936
N-(2-methoxy-5-methylphenyl)-2-(7-oxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 50785077
N-(2-chloro-4-fluorophenyl)-2-(2-morpholin-4-yl-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 50784970
2-(7-oxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 50784828
N-(2,5-difluorophenyl)-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 95182103
N-ethyl-1-[6-[2-(2-fluoroanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 46391200
N-(3-methylsulfanylphenyl)-2-(7-oxo-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 50785150
2-(7-oxo-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 51369148

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-2-(7-oxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-2-(7-oxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide (CID 50785132) is N-(4-bromo-2-fluorophenyl)-2-(7-oxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-2-(7-oxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-2-(7-oxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide is O=C(Cn1cnc2nc(N3CCCC3)sc2c1=O)Nc1ccc(Br)cc1F.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-2-(7-oxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide?
The InChIKey is CTKQUFHPJPUXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFN5O2S/c18-10-3-4-12(11(19)7-10)21-13(25)8-24-9-20-15-14(16(24)26)27-17(22-15)23-5-1-2-6-23/h3-4,7,9H,1-2,5-6,8H2,(H,21,25).
What are the key properties of N-(4-bromo-2-fluorophenyl)-2-(7-oxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide?
N-(4-bromo-2-fluorophenyl)-2-(7-oxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide has a molecular weight of 452.31 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-2-(7-oxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide is sourced from PubChem (CID 50785132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).