2-(4-methyl-1-oxophthalazin-2-yl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]acetamide

C22H21N5O2S — CID 25493110

IUPAC2-(4-methyl-1-oxophthalazin-2-yl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESCc1nn(CC(=O)Nc2nnc(-c3ccc(C(C)C)cc3)s2)c(=O)c2ccccc12
InChIInChI=1S/C22H21N5O2S/c1-13(2)15-8-10-16(11-9-15)20-24-25-22(30-20)23-19(28)12-27-21(29)18-7-5-4-6-17(18)14(3)26-27/h4-11,13H,12H2,1-3H3,(H,23,25,28)
InChIKeyCIIHJWUKNPJNKI-UHFFFAOYSA-N
MW419.51 g/mol
LogP3.99
Rot. Bonds5

About 2-(4-methyl-1-oxophthalazin-2-yl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]acetamide

2-(4-methyl-1-oxophthalazin-2-yl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 25493110) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is 2-(4-methyl-1-oxophthalazin-2-yl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(4-methyl-1-oxophthalazin-2-yl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID25493110
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC Name2-(4-methyl-1-oxophthalazin-2-yl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESCc1nn(CC(=O)Nc2nnc(-c3ccc(C(C)C)cc3)s2)c(=O)c2ccccc12
InChIInChI=1S/C22H21N5O2S/c1-13(2)15-8-10-16(11-9-15)20-24-25-22(30-20)23-19(28)12-27-21(29)18-7-5-4-6-17(18)14(3)26-27/h4-11,13H,12H2,1-3H3,(H,23,25,28)
InChIKeyCIIHJWUKNPJNKI-UHFFFAOYSA-N
XLogP3.99
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-methyl-1-oxophthalazin-2-yl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide
CID 35569050
2-(4-methyl-1-oxophthalazin-2-yl)-N-(3-propan-2-ylphenyl)acetamide
CID 29445007
2-[1-oxo-4-(pyridin-4-ylmethyl)phthalazin-2-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 122175769
N-(2-chlorophenyl)-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 51208434
2-(4-methyl-1-oxophthalazin-2-yl)-N-(2-methylphenyl)acetamide
CID 745849
2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 24586548
2-(1,2-benzoxazol-3-yl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 51218031
N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 25491867
2-(4-methyl-1-oxophthalazin-2-yl)-N-naphthalen-1-ylacetamide
CID 46518026
2-(4-methyl-1-oxophthalazin-2-yl)-N-(2,4,6-trimethylphenyl)acetamide
CID 51208445
N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 20972603
N-(4-acetylphenyl)-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 857342

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1-oxophthalazin-2-yl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-(4-methyl-1-oxophthalazin-2-yl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]acetamide (CID 25493110) is 2-(4-methyl-1-oxophthalazin-2-yl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-(4-methyl-1-oxophthalazin-2-yl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-(4-methyl-1-oxophthalazin-2-yl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]acetamide is Cc1nn(CC(=O)Nc2nnc(-c3ccc(C(C)C)cc3)s2)c(=O)c2ccccc12.
What is the InChIKey of 2-(4-methyl-1-oxophthalazin-2-yl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is CIIHJWUKNPJNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S/c1-13(2)15-8-10-16(11-9-15)20-24-25-22(30-20)23-19(28)12-27-21(29)18-7-5-4-6-17(18)14(3)26-27/h4-11,13H,12H2,1-3H3,(H,23,25,28).
What are the key properties of 2-(4-methyl-1-oxophthalazin-2-yl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]acetamide?
2-(4-methyl-1-oxophthalazin-2-yl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 419.51 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1-oxophthalazin-2-yl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 25493110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).