N-(2-ethylphenyl)-2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide

C21H17FN4OS2 — CID 1150048

IUPACN-(2-ethylphenyl)-2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
SMILESCCc1ccccc1NC(=O)CSc1ncnc2c(-c3ccc(F)cc3)nsc12
InChIInChI=1S/C21H17FN4OS2/c1-2-13-5-3-4-6-16(13)25-17(27)11-28-21-20-19(23-12-24-21)18(26-29-20)14-7-9-15(22)10-8-14/h3-10,12H,2,11H2,1H3,(H,25,27)
InChIKeyVUXRMYCSLLEUGG-UHFFFAOYSA-N
MW424.53 g/mol
LogP5.19
Rot. Bonds6

About N-(2-ethylphenyl)-2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide

N-(2-ethylphenyl)-2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide (PubChem CID 1150048) has the molecular formula C21H17FN4OS2 and a molecular weight of 424.53 g/mol. Its IUPAC name is N-(2-ethylphenyl)-2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-ethylphenyl)-2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
PubChem CID1150048
Molecular FormulaC21H17FN4OS2
Molecular Weight424.53 g/mol
Exact Mass424.08
IUPAC NameN-(2-ethylphenyl)-2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
SMILESCCc1ccccc1NC(=O)CSc1ncnc2c(-c3ccc(F)cc3)nsc12
InChIInChI=1S/C21H17FN4OS2/c1-2-13-5-3-4-6-16(13)25-17(27)11-28-21-20-19(23-12-24-21)18(26-29-20)14-7-9-15(22)10-8-14/h3-10,12H,2,11H2,1H3,(H,25,27)
InChIKeyVUXRMYCSLLEUGG-UHFFFAOYSA-N
XLogP5.19
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.53
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 3214102
N-(2-ethylphenyl)-2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 1153106
N-(2,5-dimethylphenyl)-2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 1150054
N-(2-fluorophenyl)-2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 4987567
2-[[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 1453057
methyl 2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetate
CID 860819
ethyl 3-[[2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetyl]amino]benzoate
CID 1150088
2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N,N-diphenylacetamide
CID 3177730
2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 7402483
benzyl 2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetate
CID 3177741
N-(2-ethylphenyl)-2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]acetamide
CID 46395816
N-(2,5-diethoxyphenyl)-2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 1153131

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylphenyl)-2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-ethylphenyl)-2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide (CID 1150048) is N-(2-ethylphenyl)-2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-ethylphenyl)-2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-ethylphenyl)-2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide is CCc1ccccc1NC(=O)CSc1ncnc2c(-c3ccc(F)cc3)nsc12.
What is the InChIKey of N-(2-ethylphenyl)-2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide?
The InChIKey is VUXRMYCSLLEUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4OS2/c1-2-13-5-3-4-6-16(13)25-17(27)11-28-21-20-19(23-12-24-21)18(26-29-20)14-7-9-15(22)10-8-14/h3-10,12H,2,11H2,1H3,(H,25,27).
What are the key properties of N-(2-ethylphenyl)-2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide?
N-(2-ethylphenyl)-2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide has a molecular weight of 424.53 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylphenyl)-2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide is sourced from PubChem (CID 1150048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).