2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide

C25H24N6O3S — CID 2078374

IUPAC2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide
SMILESCC(C)[C@@](C)(C#N)NC(=O)CSc1nnc(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)o1
InChIInChI=1S/C25H24N6O3S/c1-16(2)25(3,15-26)27-20(32)14-35-24-29-28-22(34-24)21-18-11-7-8-12-19(18)23(33)31(30-21)13-17-9-5-4-6-10-17/h4-12,16H,13-14H2,1-3H3,(H,27,32)/t25-/m1/s1
InChIKeyVEJBBGJWJUIJOL-RUZDIDTESA-N
MW488.57 g/mol
LogP3.64
Rot. Bonds8

About 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide

2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide (PubChem CID 2078374) has the molecular formula C25H24N6O3S and a molecular weight of 488.57 g/mol. Its IUPAC name is 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide
PubChem CID2078374
Molecular FormulaC25H24N6O3S
Molecular Weight488.57 g/mol
Exact Mass488.16
IUPAC Name2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide
SMILESCC(C)[C@@](C)(C#N)NC(=O)CSc1nnc(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)o1
InChIInChI=1S/C25H24N6O3S/c1-16(2)25(3,15-26)27-20(32)14-35-24-29-28-22(34-24)21-18-11-7-8-12-19(18)23(33)31(30-21)13-17-9-5-4-6-10-17/h4-12,16H,13-14H2,1-3H3,(H,27,32)/t25-/m1/s1
InChIKeyVEJBBGJWJUIJOL-RUZDIDTESA-N
XLogP3.64
TPSA126.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide with MolForge

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Related Compounds

2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 2083631
2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclopropylacetamide
CID 4813198
2-benzyl-4-[5-(3-oxobutylsulfanyl)-1,3,4-oxadiazol-2-yl]phthalazin-1-one
CID 4858776
N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 78524451
2-benzyl-4-[5-[(3-propan-2-yloxyphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phthalazin-1-one
CID 55764969
2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclohexyl-N-methylacetamide
CID 4813202
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 2086613
2-benzyl-4-[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]phthalazin-1-one
CID 134014734
2-benzyl-4-[5-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]phthalazin-1-one
CID 60558509
N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4828438
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylacetamide
CID 2624633
2-benzyl-4-[5-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phthalazin-1-one
CID 24651058

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide?
The IUPAC name of 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide (CID 2078374) is 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide.
What is the SMILES notation for 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide?
The canonical SMILES for 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide is CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)o1.
What is the InChIKey of 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide?
The InChIKey is VEJBBGJWJUIJOL-RUZDIDTESA-N. The full InChI is InChI=1S/C25H24N6O3S/c1-16(2)25(3,15-26)27-20(32)14-35-24-29-28-22(34-24)21-18-11-7-8-12-19(18)23(33)31(30-21)13-17-9-5-4-6-10-17/h4-12,16H,13-14H2,1-3H3,(H,27,32)/t25-/m1/s1.
What are the key properties of 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide?
2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide has a molecular weight of 488.57 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide is sourced from PubChem (CID 2078374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).