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

C22H19N5O2S — CID 2821789

IUPACN-(benzylideneamino)-2-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetamide
SMILESCc1csc(Cn2nc(CC(=O)NN=Cc3ccccc3)c3ccccc3c2=O)n1
InChIInChI=1S/C22H19N5O2S/c1-15-14-30-21(24-15)13-27-22(29)18-10-6-5-9-17(18)19(26-27)11-20(28)25-23-12-16-7-3-2-4-8-16/h2-10,12,14H,11,13H2,1H3,(H,25,28)
InChIKeyKFIJFZHEMIDUOS-UHFFFAOYSA-N
MW417.49 g/mol
LogP2.90
Rot. Bonds6

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

N-(benzylideneamino)-2-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetamide (PubChem CID 2821789) has the molecular formula C22H19N5O2S and a molecular weight of 417.49 g/mol. Its IUPAC name is N-(benzylideneamino)-2-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(benzylideneamino)-2-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetamide
PubChem CID2821789
Molecular FormulaC22H19N5O2S
Molecular Weight417.49 g/mol
Exact Mass417.13
IUPAC NameN-(benzylideneamino)-2-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetamide
SMILESCc1csc(Cn2nc(CC(=O)NN=Cc3ccccc3)c3ccccc3c2=O)n1
InChIInChI=1S/C22H19N5O2S/c1-15-14-30-21(24-15)13-27-22(29)18-10-6-5-9-17(18)19(26-27)11-20(28)25-23-12-16-7-3-2-4-8-16/h2-10,12,14H,11,13H2,1H3,(H,25,28)
InChIKeyKFIJFZHEMIDUOS-UHFFFAOYSA-N
XLogP2.90
TPSA89.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-4-oxophthalazin-1-yl]acetic acid
CID 75202260
N-[2-(methylamino)-2-oxoethyl]-2-[3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]-4-oxophthalazin-1-yl]acetamide
CID 134256493
N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]-2-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 9029664
3-benzyl-N-[(E)-(4-bromophenyl)methylideneamino]-4-oxophthalazine-1-carboxamide
CID 6905426
N-[(Z)-[5-(2-bromophenyl)furan-2-yl]methylideneamino]-2-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 9029531
N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 135767838
N-[(Z)-benzylideneamino]-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 5469328
N-[(Z)-benzylideneamino]-2-(6,7-dimethyl-3-oxo-4H-quinoxalin-2-yl)acetamide
CID 5410088
N-[(E)-benzylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 6866423
[2-methoxy-4-[(Z)-[[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinylidene]methyl]phenyl] acetate
CID 9029686
N-[(E)-benzylideneamino]butanamide
CID 6872028
2-(3-benzyl-4-oxophthalazin-1-yl)acetate
CID 6944489

Frequently Asked Questions

What is the IUPAC name of N-(benzylideneamino)-2-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetamide?
The IUPAC name of N-(benzylideneamino)-2-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetamide (CID 2821789) is N-(benzylideneamino)-2-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetamide.
What is the SMILES notation for N-(benzylideneamino)-2-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetamide?
The canonical SMILES for N-(benzylideneamino)-2-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetamide is Cc1csc(Cn2nc(CC(=O)NN=Cc3ccccc3)c3ccccc3c2=O)n1.
What is the InChIKey of N-(benzylideneamino)-2-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetamide?
The InChIKey is KFIJFZHEMIDUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O2S/c1-15-14-30-21(24-15)13-27-22(29)18-10-6-5-9-17(18)19(26-27)11-20(28)25-23-12-16-7-3-2-4-8-16/h2-10,12,14H,11,13H2,1H3,(H,25,28).
What are the key properties of N-(benzylideneamino)-2-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetamide?
N-(benzylideneamino)-2-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetamide has a molecular weight of 417.49 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzylideneamino)-2-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetamide is sourced from PubChem (CID 2821789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).