N-[3-(5,6-dimethyl-1,3-benzothiazol-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide

C24H22N6O3S — CID 1288575

IUPACN-[3-(5,6-dimethyl-1,3-benzothiazol-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide
SMILESCc1cc2nc(-c3cccc(NC(=O)Cn4cnc5c(=O)n(C)c(=O)n(C)c54)c3)sc2cc1C
InChIInChI=1S/C24H22N6O3S/c1-13-8-17-18(9-14(13)2)34-21(27-17)15-6-5-7-16(10-15)26-19(31)11-30-12-25-20-22(30)28(3)24(33)29(4)23(20)32/h5-10,12H,11H2,1-4H3,(H,26,31)
InChIKeyGMFNNHRZNQYXRC-UHFFFAOYSA-N
MW474.55 g/mol
LogP2.97
Rot. Bonds4

About N-[3-(5,6-dimethyl-1,3-benzothiazol-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide

N-[3-(5,6-dimethyl-1,3-benzothiazol-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide (PubChem CID 1288575) has the molecular formula C24H22N6O3S and a molecular weight of 474.55 g/mol. Its IUPAC name is N-[3-(5,6-dimethyl-1,3-benzothiazol-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide.

Molecular Properties

Compound NameN-[3-(5,6-dimethyl-1,3-benzothiazol-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide
PubChem CID1288575
Molecular FormulaC24H22N6O3S
Molecular Weight474.55 g/mol
Exact Mass474.15
IUPAC NameN-[3-(5,6-dimethyl-1,3-benzothiazol-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide
SMILESCc1cc2nc(-c3cccc(NC(=O)Cn4cnc5c(=O)n(C)c(=O)n(C)c54)c3)sc2cc1C
InChIInChI=1S/C24H22N6O3S/c1-13-8-17-18(9-14(13)2)34-21(27-17)15-6-5-7-16(10-15)26-19(31)11-30-12-25-20-22(30)28(3)24(33)29(4)23(20)32/h5-10,12H,11H2,1-4H3,(H,26,31)
InChIKeyGMFNNHRZNQYXRC-UHFFFAOYSA-N
XLogP2.97
TPSA103.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[3-(5,6-dimethyl-1,3-benzothiazol-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide with MolForge

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Related Compounds

N-[3-[[2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetyl]amino]phenyl]-2-methylbenzamide
CID 2211133
2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-(3-oxo-1H-2-benzofuran-5-yl)acetamide
CID 2956330
N-(2,4-dimethoxyphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide
CID 23610222
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3,4-dimethylphenyl)acetamide
CID 775363
S-[2-[3-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] ethanethioate
CID 16949140
methyl 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetate
CID 6472299
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetamide
CID 55433678
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-methylphenyl)sulfanylacetamide
CID 3454814
2-(5,6-dimethylbenzimidazol-1-yl)-N-(3-methylphenyl)acetamide
CID 17028500
N-(3-methylphenyl)-2-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 7287593
2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-(8-methoxyquinolin-5-yl)acetamide
CID 23610230
N-(5-methoxy-6-methyl-1,3-benzothiazol-2-yl)-2-(1-methyl-6-oxopurin-7-yl)acetamide
CID 88569820

Frequently Asked Questions

What is the IUPAC name of N-[3-(5,6-dimethyl-1,3-benzothiazol-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide?
The IUPAC name of N-[3-(5,6-dimethyl-1,3-benzothiazol-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide (CID 1288575) is N-[3-(5,6-dimethyl-1,3-benzothiazol-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide.
What is the SMILES notation for N-[3-(5,6-dimethyl-1,3-benzothiazol-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide?
The canonical SMILES for N-[3-(5,6-dimethyl-1,3-benzothiazol-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide is Cc1cc2nc(-c3cccc(NC(=O)Cn4cnc5c(=O)n(C)c(=O)n(C)c54)c3)sc2cc1C.
What is the InChIKey of N-[3-(5,6-dimethyl-1,3-benzothiazol-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide?
The InChIKey is GMFNNHRZNQYXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O3S/c1-13-8-17-18(9-14(13)2)34-21(27-17)15-6-5-7-16(10-15)26-19(31)11-30-12-25-20-22(30)28(3)24(33)29(4)23(20)32/h5-10,12H,11H2,1-4H3,(H,26,31).
What are the key properties of N-[3-(5,6-dimethyl-1,3-benzothiazol-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide?
N-[3-(5,6-dimethyl-1,3-benzothiazol-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide has a molecular weight of 474.55 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5,6-dimethyl-1,3-benzothiazol-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide is sourced from PubChem (CID 1288575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).