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

C21H17FN4O2S2 — CID 46396630

IUPACN-(3-fluorophenyl)-2-[[6-methyl-3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
SMILESCc1ccc(-c2nsc3c(=O)n(C)c(SCC(=O)Nc4cccc(F)c4)nc23)cc1
InChIInChI=1S/C21H17FN4O2S2/c1-12-6-8-13(9-7-12)17-18-19(30-25-17)20(28)26(2)21(24-18)29-11-16(27)23-15-5-3-4-14(22)10-15/h3-10H,11H2,1-2H3,(H,23,27)
InChIKeyARURGOFTXKDERO-UHFFFAOYSA-N
MW440.53 g/mol
LogP4.24
Rot. Bonds5

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

N-(3-fluorophenyl)-2-[[6-methyl-3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide (PubChem CID 46396630) has the molecular formula C21H17FN4O2S2 and a molecular weight of 440.53 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[[6-methyl-3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-[[6-methyl-3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
PubChem CID46396630
Molecular FormulaC21H17FN4O2S2
Molecular Weight440.53 g/mol
Exact Mass440.08
IUPAC NameN-(3-fluorophenyl)-2-[[6-methyl-3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
SMILESCc1ccc(-c2nsc3c(=O)n(C)c(SCC(=O)Nc4cccc(F)c4)nc23)cc1
InChIInChI=1S/C21H17FN4O2S2/c1-12-6-8-13(9-7-12)17-18-19(30-25-17)20(28)26(2)21(24-18)29-11-16(27)23-15-5-3-4-14(22)10-15/h3-10H,11H2,1-2H3,(H,23,27)
InChIKeyARURGOFTXKDERO-UHFFFAOYSA-N
XLogP4.24
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[6-methyl-3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-phenylacetamide
CID 50841468
2-[[6-methyl-3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 50841709
N-(3-methylphenyl)-2-[(7-oxo-3-phenyl-6-propyl-[1,2]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 50841774
2-[[6-ethyl-3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 50841447
methyl 4-[[2-[[6-ethyl-3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetyl]amino]benzoate
CID 50841684
N-(3-chloro-4-fluorophenyl)-2-[(6-ethyl-7-oxo-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 50841490
N-(3,4-dimethylphenyl)-2-[3-methyl-7-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 30850198
N-(3-fluorophenyl)-2-[[4-methyl-5-(1-methyl-6-oxo-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27377391
N-(3-fluorophenyl)-2-[6-(4-methylphenyl)pyridazin-3-yl]sulfanylacetamide
CID 8542501
2-[[4-amino-6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 18580767
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 1262578
N-[(2S)-butan-2-yl]-2-[[6-ethyl-3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
CID 92899092

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-[[6-methyl-3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-fluorophenyl)-2-[[6-methyl-3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide (CID 46396630) is N-(3-fluorophenyl)-2-[[6-methyl-3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-fluorophenyl)-2-[[6-methyl-3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-fluorophenyl)-2-[[6-methyl-3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide is Cc1ccc(-c2nsc3c(=O)n(C)c(SCC(=O)Nc4cccc(F)c4)nc23)cc1.
What is the InChIKey of N-(3-fluorophenyl)-2-[[6-methyl-3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide?
The InChIKey is ARURGOFTXKDERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O2S2/c1-12-6-8-13(9-7-12)17-18-19(30-25-17)20(28)26(2)21(24-18)29-11-16(27)23-15-5-3-4-14(22)10-15/h3-10H,11H2,1-2H3,(H,23,27).
What are the key properties of N-(3-fluorophenyl)-2-[[6-methyl-3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide?
N-(3-fluorophenyl)-2-[[6-methyl-3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide has a molecular weight of 440.53 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-[[6-methyl-3-(4-methylphenyl)-7-oxo-[1,2]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide is sourced from PubChem (CID 46396630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).