N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide

C22H20N4O3S — CID 27845238

IUPACN-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
SMILESCOc1ccc(-c2nc(NC(=O)Cc3nn(C)c(=O)c4ccccc34)sc2C)cc1
InChIInChI=1S/C22H20N4O3S/c1-13-20(14-8-10-15(29-3)11-9-14)24-22(30-13)23-19(27)12-18-16-6-4-5-7-17(16)21(28)26(2)25-18/h4-11H,12H2,1-3H3,(H,23,24,27)
InChIKeyVXKFVZHUPKUAPH-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.56
Rot. Bonds5

About N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide

N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide (PubChem CID 27845238) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
PubChem CID27845238
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC NameN-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
SMILESCOc1ccc(-c2nc(NC(=O)Cc3nn(C)c(=O)c4ccccc34)sc2C)cc1
InChIInChI=1S/C22H20N4O3S/c1-13-20(14-8-10-15(29-3)11-9-14)24-22(30-13)23-19(27)12-18-16-6-4-5-7-17(16)21(28)26(2)25-18/h4-11H,12H2,1-3H3,(H,23,24,27)
InChIKeyVXKFVZHUPKUAPH-UHFFFAOYSA-N
XLogP3.56
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide?
The IUPAC name of N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide (CID 27845238) is N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide.
What is the SMILES notation for N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide?
The canonical SMILES for N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide is COc1ccc(-c2nc(NC(=O)Cc3nn(C)c(=O)c4ccccc34)sc2C)cc1.
What is the InChIKey of N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide?
The InChIKey is VXKFVZHUPKUAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S/c1-13-20(14-8-10-15(29-3)11-9-14)24-22(30-13)23-19(27)12-18-16-6-4-5-7-17(16)21(28)26(2)25-18/h4-11H,12H2,1-3H3,(H,23,24,27).
What are the key properties of N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide?
N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide has a molecular weight of 420.49 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide is sourced from PubChem (CID 27845238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).