4-[[2-(2-methyl-4-oxo-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)acetyl]amino]benzamide

C21H17N5O3S — CID 16905883

IUPAC4-[[2-(2-methyl-4-oxo-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)acetyl]amino]benzamide
SMILESCc1nc2c(=O)n(CC(=O)Nc3ccc(C(N)=O)cc3)nc(-c3ccccc3)c2s1
InChIInChI=1S/C21H17N5O3S/c1-12-23-18-19(30-12)17(13-5-3-2-4-6-13)25-26(21(18)29)11-16(27)24-15-9-7-14(8-10-15)20(22)28/h2-10H,11H2,1H3,(H2,22,28)(H,24,27)
InChIKeyMHMNDOWDYXNCTI-UHFFFAOYSA-N
MW419.47 g/mol
LogP2.57
Rot. Bonds5

About 4-[[2-(2-methyl-4-oxo-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)acetyl]amino]benzamide

4-[[2-(2-methyl-4-oxo-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)acetyl]amino]benzamide (PubChem CID 16905883) has the molecular formula C21H17N5O3S and a molecular weight of 419.47 g/mol. Its IUPAC name is 4-[[2-(2-methyl-4-oxo-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)acetyl]amino]benzamide.

Molecular Properties

Compound Name4-[[2-(2-methyl-4-oxo-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)acetyl]amino]benzamide
PubChem CID16905883
Molecular FormulaC21H17N5O3S
Molecular Weight419.47 g/mol
Exact Mass419.11
IUPAC Name4-[[2-(2-methyl-4-oxo-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)acetyl]amino]benzamide
SMILESCc1nc2c(=O)n(CC(=O)Nc3ccc(C(N)=O)cc3)nc(-c3ccccc3)c2s1
InChIInChI=1S/C21H17N5O3S/c1-12-23-18-19(30-12)17(13-5-3-2-4-6-13)25-26(21(18)29)11-16(27)24-15-9-7-14(8-10-15)20(22)28/h2-10H,11H2,1H3,(H2,22,28)(H,24,27)
InChIKeyMHMNDOWDYXNCTI-UHFFFAOYSA-N
XLogP2.57
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3,4-dichlorophenyl)-2-(2-methyl-4-oxo-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)acetamide
CID 16905922
2-[7-(3-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-phenylacetamide
CID 16906534
N-(4-acetylphenyl)-2-[7-(4-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide
CID 16906161
ethyl 4-[[2-[7-(4-chlorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetyl]amino]benzoate
CID 16906061
ethyl 4-[[2-[7-(4-fluorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetyl]amino]benzoate
CID 16906256
2-(2-methyl-4-oxo-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)-N-prop-2-enylacetamide
CID 16905910
N-benzyl-2-(2-methyl-4-oxo-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)acetamide
CID 16905876
N-(4-acetylphenyl)-2-[7-(3,4-dimethoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide
CID 16906361
N-(4-ethoxyphenyl)-2-[2-methyl-7-(4-methylphenyl)-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide
CID 16905952
2-[7-(4-chlorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-(4-ethylphenyl)acetamide
CID 16906046
ethyl 2-[[2-(2-methyl-4-oxo-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)acetyl]amino]acetate
CID 16905875
2-(2-methyl-4-oxo-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)-N-(2-phenylethyl)acetamide
CID 16905880

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-methyl-4-oxo-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)acetyl]amino]benzamide?
The IUPAC name of 4-[[2-(2-methyl-4-oxo-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)acetyl]amino]benzamide (CID 16905883) is 4-[[2-(2-methyl-4-oxo-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)acetyl]amino]benzamide.
What is the SMILES notation for 4-[[2-(2-methyl-4-oxo-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)acetyl]amino]benzamide?
The canonical SMILES for 4-[[2-(2-methyl-4-oxo-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)acetyl]amino]benzamide is Cc1nc2c(=O)n(CC(=O)Nc3ccc(C(N)=O)cc3)nc(-c3ccccc3)c2s1.
What is the InChIKey of 4-[[2-(2-methyl-4-oxo-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)acetyl]amino]benzamide?
The InChIKey is MHMNDOWDYXNCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O3S/c1-12-23-18-19(30-12)17(13-5-3-2-4-6-13)25-26(21(18)29)11-16(27)24-15-9-7-14(8-10-15)20(22)28/h2-10H,11H2,1H3,(H2,22,28)(H,24,27).
What are the key properties of 4-[[2-(2-methyl-4-oxo-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)acetyl]amino]benzamide?
4-[[2-(2-methyl-4-oxo-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)acetyl]amino]benzamide has a molecular weight of 419.47 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-methyl-4-oxo-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)acetyl]amino]benzamide is sourced from PubChem (CID 16905883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).