N-(3-methoxyphenyl)-2-(1-oxo-4-thiomorpholin-4-ylphthalazin-2-yl)acetamide

C21H22N4O3S — CID 53137095

IUPACN-(3-methoxyphenyl)-2-(1-oxo-4-thiomorpholin-4-ylphthalazin-2-yl)acetamide
SMILESCOc1cccc(NC(=O)Cn2nc(N3CCSCC3)c3ccccc3c2=O)c1
InChIInChI=1S/C21H22N4O3S/c1-28-16-6-4-5-15(13-16)22-19(26)14-25-21(27)18-8-3-2-7-17(18)20(23-25)24-9-11-29-12-10-24/h2-8,13H,9-12,14H2,1H3,(H,22,26)
InChIKeySBQXMHAIPFQXEE-UHFFFAOYSA-N
MW410.50 g/mol
LogP2.60
Rot. Bonds5

About N-(3-methoxyphenyl)-2-(1-oxo-4-thiomorpholin-4-ylphthalazin-2-yl)acetamide

N-(3-methoxyphenyl)-2-(1-oxo-4-thiomorpholin-4-ylphthalazin-2-yl)acetamide (PubChem CID 53137095) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-2-(1-oxo-4-thiomorpholin-4-ylphthalazin-2-yl)acetamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-2-(1-oxo-4-thiomorpholin-4-ylphthalazin-2-yl)acetamide
PubChem CID53137095
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC NameN-(3-methoxyphenyl)-2-(1-oxo-4-thiomorpholin-4-ylphthalazin-2-yl)acetamide
SMILESCOc1cccc(NC(=O)Cn2nc(N3CCSCC3)c3ccccc3c2=O)c1
InChIInChI=1S/C21H22N4O3S/c1-28-16-6-4-5-15(13-16)22-19(26)14-25-21(27)18-8-3-2-7-17(18)20(23-25)24-9-11-29-12-10-24/h2-8,13H,9-12,14H2,1H3,(H,22,26)
InChIKeySBQXMHAIPFQXEE-UHFFFAOYSA-N
XLogP2.60
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3,5-dimethoxyphenyl)-2-(1-oxo-4-pyrrolidin-1-ylphthalazin-2-yl)acetamide
CID 53137015
N-(3-methoxyphenyl)-2-[4-(3-methylpiperidin-1-yl)-1-oxophthalazin-2-yl]acetamide
CID 46396947
2-(1-oxo-4-thiomorpholin-4-ylphthalazin-2-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 53137099
N-(3,5-dimethylphenyl)-2-(1-oxo-4-pyrrolidin-1-ylphthalazin-2-yl)acetamide
CID 46396846
2-(3,4-dioxo-8-phenyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl)-N-(3-methoxyphenyl)acetamide
CID 16898013
N-(4-chlorophenyl)-2-(1-oxo-4-piperidin-1-ylphthalazin-2-yl)acetamide
CID 22425705
N-(3-methoxyphenyl)-2-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]acetamide
CID 127036821
N-(2,6-dimethylphenyl)-2-(4-morpholin-4-yl-1-oxophthalazin-2-yl)acetamide
CID 53137060
2-[4-[(3R)-3-methylpiperidin-1-yl]-1-oxophthalazin-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 51661363
N-(4-bromophenyl)-2-(4-morpholin-4-yl-1-oxophthalazin-2-yl)acetamide
CID 53137056
N-(3-methoxyphenyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetamide
CID 52900394
2-(4-methyl-1-oxophthalazin-2-yl)-N-(3-methylphenyl)acetamide
CID 17129197

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-2-(1-oxo-4-thiomorpholin-4-ylphthalazin-2-yl)acetamide?
The IUPAC name of N-(3-methoxyphenyl)-2-(1-oxo-4-thiomorpholin-4-ylphthalazin-2-yl)acetamide (CID 53137095) is N-(3-methoxyphenyl)-2-(1-oxo-4-thiomorpholin-4-ylphthalazin-2-yl)acetamide.
What is the SMILES notation for N-(3-methoxyphenyl)-2-(1-oxo-4-thiomorpholin-4-ylphthalazin-2-yl)acetamide?
The canonical SMILES for N-(3-methoxyphenyl)-2-(1-oxo-4-thiomorpholin-4-ylphthalazin-2-yl)acetamide is COc1cccc(NC(=O)Cn2nc(N3CCSCC3)c3ccccc3c2=O)c1.
What is the InChIKey of N-(3-methoxyphenyl)-2-(1-oxo-4-thiomorpholin-4-ylphthalazin-2-yl)acetamide?
The InChIKey is SBQXMHAIPFQXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-28-16-6-4-5-15(13-16)22-19(26)14-25-21(27)18-8-3-2-7-17(18)20(23-25)24-9-11-29-12-10-24/h2-8,13H,9-12,14H2,1H3,(H,22,26).
What are the key properties of N-(3-methoxyphenyl)-2-(1-oxo-4-thiomorpholin-4-ylphthalazin-2-yl)acetamide?
N-(3-methoxyphenyl)-2-(1-oxo-4-thiomorpholin-4-ylphthalazin-2-yl)acetamide has a molecular weight of 410.50 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-2-(1-oxo-4-thiomorpholin-4-ylphthalazin-2-yl)acetamide is sourced from PubChem (CID 53137095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).