N-(3,5-dimethylphenyl)-2-(4-phenylphthalazin-1-yl)sulfanylacetamide

C24H21N3OS — CID 7580579

IUPACN-(3,5-dimethylphenyl)-2-(4-phenylphthalazin-1-yl)sulfanylacetamide
SMILESCc1cc(C)cc(NC(=O)CSc2nnc(-c3ccccc3)c3ccccc23)c1
InChIInChI=1S/C24H21N3OS/c1-16-12-17(2)14-19(13-16)25-22(28)15-29-24-21-11-7-6-10-20(21)23(26-27-24)18-8-4-3-5-9-18/h3-14H,15H2,1-2H3,(H,25,28)
InChIKeyUNSCFMYFYXCZJY-UHFFFAOYSA-N
MW399.52 g/mol
LogP5.64
Rot. Bonds5

About N-(3,5-dimethylphenyl)-2-(4-phenylphthalazin-1-yl)sulfanylacetamide

N-(3,5-dimethylphenyl)-2-(4-phenylphthalazin-1-yl)sulfanylacetamide (PubChem CID 7580579) has the molecular formula C24H21N3OS and a molecular weight of 399.52 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2-(4-phenylphthalazin-1-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-2-(4-phenylphthalazin-1-yl)sulfanylacetamide
PubChem CID7580579
Molecular FormulaC24H21N3OS
Molecular Weight399.52 g/mol
Exact Mass399.14
IUPAC NameN-(3,5-dimethylphenyl)-2-(4-phenylphthalazin-1-yl)sulfanylacetamide
SMILESCc1cc(C)cc(NC(=O)CSc2nnc(-c3ccccc3)c3ccccc23)c1
InChIInChI=1S/C24H21N3OS/c1-16-12-17(2)14-19(13-16)25-22(28)15-29-24-21-11-7-6-10-20(21)23(26-27-24)18-8-4-3-5-9-18/h3-14H,15H2,1-2H3,(H,25,28)
InChIKeyUNSCFMYFYXCZJY-UHFFFAOYSA-N
XLogP5.64
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.52
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-2-(4-phenylphthalazin-1-yl)sulfanylacetamide
CID 7580453
N-(3,5-difluorophenyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide
CID 24567628
2-[4-(4-ethoxyphenyl)phthalazin-1-yl]sulfanyl-N-phenylacetamide
CID 2939528
N-(4-methylphenyl)-2-[methyl-[2-(4-phenylphthalazin-1-yl)sulfanylacetyl]amino]acetamide
CID 6409351
2-(4-phenylphthalazin-1-yl)sulfanyl-N-[(2R)-2-phenylpropyl]acetamide
CID 7580429
1-(2,5-dimethylphenyl)-2-(4-phenylphthalazin-1-yl)sulfanylethanone
CID 7915597
N-(4-hydroxyphenyl)-2-(4-methylphthalazin-1-yl)sulfanylacetamide
CID 5291265
N-(3,5-dimethylphenyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide
CID 3482567
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetamide
CID 4018608
1-(2,5-diethylphenyl)-2-(4-phenylphthalazin-1-yl)sulfanylethanone
CID 7915582
2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 8023932
2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide
CID 6415024

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-2-(4-phenylphthalazin-1-yl)sulfanylacetamide?
The IUPAC name of N-(3,5-dimethylphenyl)-2-(4-phenylphthalazin-1-yl)sulfanylacetamide (CID 7580579) is N-(3,5-dimethylphenyl)-2-(4-phenylphthalazin-1-yl)sulfanylacetamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-2-(4-phenylphthalazin-1-yl)sulfanylacetamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-2-(4-phenylphthalazin-1-yl)sulfanylacetamide is Cc1cc(C)cc(NC(=O)CSc2nnc(-c3ccccc3)c3ccccc23)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-2-(4-phenylphthalazin-1-yl)sulfanylacetamide?
The InChIKey is UNSCFMYFYXCZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3OS/c1-16-12-17(2)14-19(13-16)25-22(28)15-29-24-21-11-7-6-10-20(21)23(26-27-24)18-8-4-3-5-9-18/h3-14H,15H2,1-2H3,(H,25,28).
What are the key properties of N-(3,5-dimethylphenyl)-2-(4-phenylphthalazin-1-yl)sulfanylacetamide?
N-(3,5-dimethylphenyl)-2-(4-phenylphthalazin-1-yl)sulfanylacetamide has a molecular weight of 399.52 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-2-(4-phenylphthalazin-1-yl)sulfanylacetamide is sourced from PubChem (CID 7580579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).