N-(1,3-benzothiazol-2-yl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-phenylethyl)acetamide

C24H22N6O3S — CID 112763403

IUPACN-(1,3-benzothiazol-2-yl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-phenylethyl)acetamide
SMILESCn1cnc2c1c(=O)n(CC(=O)N(CCc1ccccc1)c1nc3ccccc3s1)c(=O)n2C
InChIInChI=1S/C24H22N6O3S/c1-27-15-25-21-20(27)22(32)30(24(33)28(21)2)14-19(31)29(13-12-16-8-4-3-5-9-16)23-26-17-10-6-7-11-18(17)34-23/h3-11,15H,12-14H2,1-2H3
InChIKeyXGLBZNBJMHOVGB-UHFFFAOYSA-N
MW474.55 g/mol
LogP2.32
Rot. Bonds6

About N-(1,3-benzothiazol-2-yl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-phenylethyl)acetamide

N-(1,3-benzothiazol-2-yl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-phenylethyl)acetamide (PubChem CID 112763403) has the molecular formula C24H22N6O3S and a molecular weight of 474.55 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-phenylethyl)acetamide
PubChem CID112763403
Molecular FormulaC24H22N6O3S
Molecular Weight474.55 g/mol
Exact Mass474.15
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-phenylethyl)acetamide
SMILESCn1cnc2c1c(=O)n(CC(=O)N(CCc1ccccc1)c1nc3ccccc3s1)c(=O)n2C
InChIInChI=1S/C24H22N6O3S/c1-27-15-25-21-20(27)22(32)30(24(33)28(21)2)14-19(31)29(13-12-16-8-4-3-5-9-16)23-26-17-10-6-7-11-18(17)34-23/h3-11,15H,12-14H2,1-2H3
InChIKeyXGLBZNBJMHOVGB-UHFFFAOYSA-N
XLogP2.32
TPSA95.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-methylphenyl)acetamide
CID 55333597
N-(1,3-benzothiazol-2-yl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 41083256
N-(1,3-benzothiazol-2-yl)-2-(3-methyl-2,4-dioxopyrimidin-1-yl)-N-(2-phenylethyl)acetamide
CID 55667085
N-(2-aminoethyl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-phenylethyl)acetamide;hydrochloride
CID 120886999
N-(1,3-benzothiazol-2-yl)-N-ethyl-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide
CID 18141671
N-(1,3-benzothiazol-2-yl)-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethylacetamide
CID 28562125
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(4-methyl-1,3-thiazol-2-yl)-N-phenylacetamide
CID 9115745
N-(1,3-benzothiazol-2-yl)-2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-N-(2-phenylethyl)acetamide
CID 55335327
N-(1,3-benzothiazol-2-yl)-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-(2-phenylethyl)acetamide
CID 60554252
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 17407973
N-(1,3-benzothiazol-2-yl)-N-(2-phenylethyl)-2-(2-phenylphenoxy)acetamide
CID 2447092
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-methyl-N-[2-(2-methylphenoxy)ethyl]acetamide
CID 26979636

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-phenylethyl)acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-phenylethyl)acetamide (CID 112763403) is N-(1,3-benzothiazol-2-yl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-phenylethyl)acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-phenylethyl)acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-phenylethyl)acetamide is Cn1cnc2c1c(=O)n(CC(=O)N(CCc1ccccc1)c1nc3ccccc3s1)c(=O)n2C.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-phenylethyl)acetamide?
The InChIKey is XGLBZNBJMHOVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O3S/c1-27-15-25-21-20(27)22(32)30(24(33)28(21)2)14-19(31)29(13-12-16-8-4-3-5-9-16)23-26-17-10-6-7-11-18(17)34-23/h3-11,15H,12-14H2,1-2H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-phenylethyl)acetamide?
N-(1,3-benzothiazol-2-yl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-phenylethyl)acetamide has a molecular weight of 474.55 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 112763403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).