2-(1-oxo-4-thiomorpholin-4-ylphthalazin-2-yl)-N-[2-(trifluoromethyl)phenyl]acetamide

C21H19F3N4O2S — CID 53137099

IUPAC2-(1-oxo-4-thiomorpholin-4-ylphthalazin-2-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cn1nc(N2CCSCC2)c2ccccc2c1=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C21H19F3N4O2S/c22-21(23,24)16-7-3-4-8-17(16)25-18(29)13-28-20(30)15-6-2-1-5-14(15)19(26-28)27-9-11-31-12-10-27/h1-8H,9-13H2,(H,25,29)
InChIKeyYFGUOHHLTAMTFU-UHFFFAOYSA-N
MW448.47 g/mol
LogP3.61
Rot. Bonds4

About 2-(1-oxo-4-thiomorpholin-4-ylphthalazin-2-yl)-N-[2-(trifluoromethyl)phenyl]acetamide

2-(1-oxo-4-thiomorpholin-4-ylphthalazin-2-yl)-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 53137099) has the molecular formula C21H19F3N4O2S and a molecular weight of 448.47 g/mol. Its IUPAC name is 2-(1-oxo-4-thiomorpholin-4-ylphthalazin-2-yl)-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(1-oxo-4-thiomorpholin-4-ylphthalazin-2-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID53137099
Molecular FormulaC21H19F3N4O2S
Molecular Weight448.47 g/mol
Exact Mass448.12
IUPAC Name2-(1-oxo-4-thiomorpholin-4-ylphthalazin-2-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cn1nc(N2CCSCC2)c2ccccc2c1=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C21H19F3N4O2S/c22-21(23,24)16-7-3-4-8-17(16)25-18(29)13-28-20(30)15-6-2-1-5-14(15)19(26-28)27-9-11-31-12-10-27/h1-8H,9-13H2,(H,25,29)
InChIKeyYFGUOHHLTAMTFU-UHFFFAOYSA-N
XLogP3.61
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]phthalazine-1-carboxylate
CID 2379329
N-(3-methoxyphenyl)-2-(1-oxo-4-thiomorpholin-4-ylphthalazin-2-yl)acetamide
CID 53137095
N-(4-chlorophenyl)-2-(1-oxo-4-piperidin-1-ylphthalazin-2-yl)acetamide
CID 22425705
N-(3,5-dimethylphenyl)-2-(1-oxo-4-pyrrolidin-1-ylphthalazin-2-yl)acetamide
CID 46396846
2-[4-[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 24547614
N-(4-bromophenyl)-2-(4-morpholin-4-yl-1-oxophthalazin-2-yl)acetamide
CID 53137056
2-(azocan-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 8583773
2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 5236251
N-[4-(diethylamino)-2-methylphenyl]-2-[4-(4-methylpiperidin-1-yl)-1-oxophthalazin-2-yl]acetamide
CID 46396902
2-[4-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 53196646
N-(3,5-dimethoxyphenyl)-2-(1-oxo-4-pyrrolidin-1-ylphthalazin-2-yl)acetamide
CID 53137015
2-[4-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 50768759

Frequently Asked Questions

What is the IUPAC name of 2-(1-oxo-4-thiomorpholin-4-ylphthalazin-2-yl)-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(1-oxo-4-thiomorpholin-4-ylphthalazin-2-yl)-N-[2-(trifluoromethyl)phenyl]acetamide (CID 53137099) is 2-(1-oxo-4-thiomorpholin-4-ylphthalazin-2-yl)-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(1-oxo-4-thiomorpholin-4-ylphthalazin-2-yl)-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(1-oxo-4-thiomorpholin-4-ylphthalazin-2-yl)-N-[2-(trifluoromethyl)phenyl]acetamide is O=C(Cn1nc(N2CCSCC2)c2ccccc2c1=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 2-(1-oxo-4-thiomorpholin-4-ylphthalazin-2-yl)-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is YFGUOHHLTAMTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2S/c22-21(23,24)16-7-3-4-8-17(16)25-18(29)13-28-20(30)15-6-2-1-5-14(15)19(26-28)27-9-11-31-12-10-27/h1-8H,9-13H2,(H,25,29).
What are the key properties of 2-(1-oxo-4-thiomorpholin-4-ylphthalazin-2-yl)-N-[2-(trifluoromethyl)phenyl]acetamide?
2-(1-oxo-4-thiomorpholin-4-ylphthalazin-2-yl)-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 448.47 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-oxo-4-thiomorpholin-4-ylphthalazin-2-yl)-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 53137099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).