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

C20H21ClFN5O2S2 — CID 53205890

IUPACN-(4-chloro-2-fluorophenyl)-2-[(7-oxo-6-propan-2-yl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
SMILESCC(C)n1c(SCC(=O)Nc2ccc(Cl)cc2F)nc2nc(N3CCCC3)sc2c1=O
InChIInChI=1S/C20H21ClFN5O2S2/c1-11(2)27-18(29)16-17(24-19(31-16)26-7-3-4-8-26)25-20(27)30-10-15(28)23-14-6-5-12(21)9-13(14)22/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H,23,28)
InChIKeySFDFFOYBZPFJEH-UHFFFAOYSA-N
MW482.01 g/mol
LogP4.56
Rot. Bonds6

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

N-(4-chloro-2-fluorophenyl)-2-[(7-oxo-6-propan-2-yl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide (PubChem CID 53205890) has the molecular formula C20H21ClFN5O2S2 and a molecular weight of 482.01 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-2-[(7-oxo-6-propan-2-yl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-2-[(7-oxo-6-propan-2-yl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
PubChem CID53205890
Molecular FormulaC20H21ClFN5O2S2
Molecular Weight482.01 g/mol
Exact Mass481.08
IUPAC NameN-(4-chloro-2-fluorophenyl)-2-[(7-oxo-6-propan-2-yl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
SMILESCC(C)n1c(SCC(=O)Nc2ccc(Cl)cc2F)nc2nc(N3CCCC3)sc2c1=O
InChIInChI=1S/C20H21ClFN5O2S2/c1-11(2)27-18(29)16-17(24-19(31-16)26-7-3-4-8-26)25-20(27)30-10-15(28)23-14-6-5-12(21)9-13(14)22/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H,23,28)
InChIKeySFDFFOYBZPFJEH-UHFFFAOYSA-N
XLogP4.56
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.01
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-chloro-4-methylphenyl)-2-[(7-oxo-6-propan-2-yl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 53205875
N-(2-chloro-4-methylphenyl)-2-[(7-oxo-2-piperidin-1-yl-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 53205612
N-[(4-chlorophenyl)methyl]-2-[(7-oxo-6-propan-2-yl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 53205879
N-(3,5-dimethylphenyl)-2-[(7-oxo-2-piperidin-1-yl-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 53205596
N-(2,6-dimethylphenyl)-2-[(7-oxo-2-piperidin-1-yl-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 53205607
N-(3-methylsulfanylphenyl)-2-[(7-oxo-2-piperidin-1-yl-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 53205606
N-(5-chloro-2-methylphenyl)-2-[(7-oxo-2-piperidin-1-yl-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 53205963
N-(3,5-dimethylphenyl)-2-[[2-(4-methylpiperidin-1-yl)-7-oxo-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
CID 53205703
2-[(6-ethyl-7-oxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 53205772
N-(2-fluoro-4-methylphenyl)-2-[[2-(4-methylpiperidin-1-yl)-7-oxo-6-propyl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
CID 53206552
N-(3-chloro-4-methylphenyl)-2-[(6-methyl-7-oxo-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 53205535
N-(2-chlorophenyl)-2-[[2-(diethylamino)-7-oxo-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
CID 53205470

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-2-[(7-oxo-6-propan-2-yl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-2-[(7-oxo-6-propan-2-yl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide (CID 53205890) is N-(4-chloro-2-fluorophenyl)-2-[(7-oxo-6-propan-2-yl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-2-[(7-oxo-6-propan-2-yl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-2-[(7-oxo-6-propan-2-yl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide is CC(C)n1c(SCC(=O)Nc2ccc(Cl)cc2F)nc2nc(N3CCCC3)sc2c1=O.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-2-[(7-oxo-6-propan-2-yl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide?
The InChIKey is SFDFFOYBZPFJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN5O2S2/c1-11(2)27-18(29)16-17(24-19(31-16)26-7-3-4-8-26)25-20(27)30-10-15(28)23-14-6-5-12(21)9-13(14)22/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H,23,28).
What are the key properties of N-(4-chloro-2-fluorophenyl)-2-[(7-oxo-6-propan-2-yl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide?
N-(4-chloro-2-fluorophenyl)-2-[(7-oxo-6-propan-2-yl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide has a molecular weight of 482.01 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorophenyl)-2-[(7-oxo-6-propan-2-yl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide is sourced from PubChem (CID 53205890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).