N-[3-[4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-1-oxophthalazin-2-yl]-4-methylsulfonylphenyl]acetamide

C27H22N4O5S — CID 69160193

IUPACN-[3-[4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-1-oxophthalazin-2-yl]-4-methylsulfonylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(C)(=O)=O)c(-n2nc(-c3cc(C)cc(-c4cnco4)c3)c3ccccc3c2=O)c1
InChIInChI=1S/C27H22N4O5S/c1-16-10-18(24-14-28-15-36-24)12-19(11-16)26-21-6-4-5-7-22(21)27(33)31(30-26)23-13-20(29-17(2)32)8-9-25(23)37(3,34)35/h4-15H,1-3H3,(H,29,32)
InChIKeyIOTSUACHKGBWFW-UHFFFAOYSA-N
MW514.56 g/mol
LogP4.38
Rot. Bonds5

About N-[3-[4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-1-oxophthalazin-2-yl]-4-methylsulfonylphenyl]acetamide

N-[3-[4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-1-oxophthalazin-2-yl]-4-methylsulfonylphenyl]acetamide (PubChem CID 69160193) has the molecular formula C27H22N4O5S and a molecular weight of 514.56 g/mol. Its IUPAC name is N-[3-[4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-1-oxophthalazin-2-yl]-4-methylsulfonylphenyl]acetamide.

Molecular Properties

Compound NameN-[3-[4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-1-oxophthalazin-2-yl]-4-methylsulfonylphenyl]acetamide
PubChem CID69160193
Molecular FormulaC27H22N4O5S
Molecular Weight514.56 g/mol
Exact Mass514.13
IUPAC NameN-[3-[4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-1-oxophthalazin-2-yl]-4-methylsulfonylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(C)(=O)=O)c(-n2nc(-c3cc(C)cc(-c4cnco4)c3)c3ccccc3c2=O)c1
InChIInChI=1S/C27H22N4O5S/c1-16-10-18(24-14-28-15-36-24)12-19(11-16)26-21-6-4-5-7-22(21)27(33)31(30-26)23-13-20(29-17(2)32)8-9-25(23)37(3,34)35/h4-15H,1-3H3,(H,29,32)
InChIKeyIOTSUACHKGBWFW-UHFFFAOYSA-N
XLogP4.38
TPSA124.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.56
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-fluoro-3-[4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-1-oxophthalazin-2-yl]phenyl]acetamide
CID 69159738
N-[3-[4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-1-oxophthalazin-2-yl]-4-(2,2,2-trifluoroacetyl)phenyl]acetamide
CID 69160583
2-[2-Fluoro-5-(3-hydroxypropylamino)phenyl]-4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]phthalazin-1-one
CID 69162031
5-[3-Methyl-5-(1,3-oxazol-5-yl)phenyl]-7-(2-methylsulfonylphenyl)pyrido[2,3-d]pyridazin-8-one
CID 44512121
7-[2-ethylsulfonyl-5-[(3S)-3-hydroxypyrrolidin-1-yl]phenyl]-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyrido[2,3-d]pyridazin-8-one
CID 69159624
7-[2-Ethylsulfonyl-5-(3-hydroxypyrrolidin-1-yl)phenyl]-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyrido[2,3-d]pyridazin-8-one
CID 69159625
7-[5-[(3R)-3-hydroxypyrrolidin-1-yl]-2-methylsulfonylphenyl]-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyrido[2,3-d]pyridazin-8-one
CID 69160114
7-[5-(3-Hydroxypyrrolidin-1-yl)-2-methylsulfonylphenyl]-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyrido[2,3-d]pyridazin-8-one
CID 69160115
4-[3-[5-[3-Methyl-5-(1,3-oxazol-5-yl)phenyl]-8-oxopyrido[2,3-d]pyridazin-7-yl]-4-methylsulfonylphenyl]morpholin-3-one
CID 69160120
5-[3-Bromo-5-(1,3-oxazol-5-yl)phenyl]-7-[5-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-methylsulfonylphenyl]pyrido[2,3-d]pyridazin-8-one
CID 69160351
7-[5-(4-Acetylpiperazin-1-yl)-2-methylsulfonylphenyl]-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyrido[2,3-d]pyridazin-8-one
CID 69160455
5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-7-[2-methylsulfonyl-5-(6-oxo-1H-pyridin-3-yl)phenyl]pyrido[2,3-d]pyridazin-8-one
CID 69160510

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-1-oxophthalazin-2-yl]-4-methylsulfonylphenyl]acetamide?
The IUPAC name of N-[3-[4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-1-oxophthalazin-2-yl]-4-methylsulfonylphenyl]acetamide (CID 69160193) is N-[3-[4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-1-oxophthalazin-2-yl]-4-methylsulfonylphenyl]acetamide.
What is the SMILES notation for N-[3-[4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-1-oxophthalazin-2-yl]-4-methylsulfonylphenyl]acetamide?
The canonical SMILES for N-[3-[4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-1-oxophthalazin-2-yl]-4-methylsulfonylphenyl]acetamide is CC(=O)Nc1ccc(S(C)(=O)=O)c(-n2nc(-c3cc(C)cc(-c4cnco4)c3)c3ccccc3c2=O)c1.
What is the InChIKey of N-[3-[4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-1-oxophthalazin-2-yl]-4-methylsulfonylphenyl]acetamide?
The InChIKey is IOTSUACHKGBWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O5S/c1-16-10-18(24-14-28-15-36-24)12-19(11-16)26-21-6-4-5-7-22(21)27(33)31(30-26)23-13-20(29-17(2)32)8-9-25(23)37(3,34)35/h4-15H,1-3H3,(H,29,32).
What are the key properties of N-[3-[4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-1-oxophthalazin-2-yl]-4-methylsulfonylphenyl]acetamide?
N-[3-[4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-1-oxophthalazin-2-yl]-4-methylsulfonylphenyl]acetamide has a molecular weight of 514.56 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]-1-oxophthalazin-2-yl]-4-methylsulfonylphenyl]acetamide is sourced from PubChem (CID 69160193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).