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

C23H20N6O3S — CID 55333597

IUPACN-(1,3-benzothiazol-2-yl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1N(C(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O)c1nc2ccccc2s1
InChIInChI=1S/C23H20N6O3S/c1-14-8-4-6-10-16(14)29(22-25-15-9-5-7-11-17(15)33-22)18(30)12-28-21(31)19-20(24-13-26(19)2)27(3)23(28)32/h4-11,13H,12H2,1-3H3
InChIKeyIBGCKKKTGSKOKF-UHFFFAOYSA-N
MW460.52 g/mol
LogP2.72
Rot. Bonds4

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

N-(1,3-benzothiazol-2-yl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-methylphenyl)acetamide (PubChem CID 55333597) has the molecular formula C23H20N6O3S and a molecular weight of 460.52 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-methylphenyl)acetamide
PubChem CID55333597
Molecular FormulaC23H20N6O3S
Molecular Weight460.52 g/mol
Exact Mass460.13
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1N(C(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O)c1nc2ccccc2s1
InChIInChI=1S/C23H20N6O3S/c1-14-8-4-6-10-16(14)29(22-25-15-9-5-7-11-17(15)33-22)18(30)12-28-21(31)19-20(24-13-26(19)2)27(3)23(28)32/h4-11,13H,12H2,1-3H3
InChIKeyIBGCKKKTGSKOKF-UHFFFAOYSA-N
XLogP2.72
TPSA95.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze N-(1,3-benzothiazol-2-yl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-methylphenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-methylphenyl)acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-methylphenyl)acetamide (CID 55333597) is N-(1,3-benzothiazol-2-yl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-methylphenyl)acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-methylphenyl)acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-methylphenyl)acetamide is Cc1ccccc1N(C(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-methylphenyl)acetamide?
The InChIKey is IBGCKKKTGSKOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O3S/c1-14-8-4-6-10-16(14)29(22-25-15-9-5-7-11-17(15)33-22)18(30)12-28-21(31)19-20(24-13-26(19)2)27(3)23(28)32/h4-11,13H,12H2,1-3H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-methylphenyl)acetamide?
N-(1,3-benzothiazol-2-yl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-methylphenyl)acetamide has a molecular weight of 460.52 g/mol, XLogP of 2.72, 4 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-methylphenyl)acetamide is sourced from PubChem (CID 55333597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).