N-(1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methylphenyl)methyl]acetamide

C33H33N11O6S — CID 123914944

IUPACN-(1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.Cn1c(=O)c2c(ncn2CC(=O)Nc2nc3ccccc3s2)n(C)c1=O
InChIInChI=1S/C17H19N5O3.C16H14N6O3S/c1-11-4-6-12(7-5-11)8-18-13(23)9-22-10-19-15-14(22)16(24)21(3)17(25)20(15)2;1-20-13-12(14(24)21(2)16(20)25)22(8-17-13)7-11(23)19-15-18-9-5-3-4-6-10(9)26-15/h4-7,10H,8-9H2,1-3H3,(H,18,23);3-6,8H,7H2,1-2H3,(H,18,19,23)
InChIKeyKMFMEJLWLZWRRC-UHFFFAOYSA-N
MW711.77 g/mol
LogP0.74
Rot. Bonds7

About N-(1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methylphenyl)methyl]acetamide

N-(1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 123914944) has the molecular formula C33H33N11O6S and a molecular weight of 711.77 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methylphenyl)methyl]acetamide
PubChem CID123914944
Molecular FormulaC33H33N11O6S
Molecular Weight711.77 g/mol
Exact Mass711.23
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.Cn1c(=O)c2c(ncn2CC(=O)Nc2nc3ccccc3s2)n(C)c1=O
InChIInChI=1S/C17H19N5O3.C16H14N6O3S/c1-11-4-6-12(7-5-11)8-18-13(23)9-22-10-19-15-14(22)16(24)21(3)17(25)20(15)2;1-20-13-12(14(24)21(2)16(20)25)22(8-17-13)7-11(23)19-15-18-9-5-3-4-6-10(9)26-15/h4-7,10H,8-9H2,1-3H3,(H,18,23);3-6,8H,7H2,1-2H3,(H,18,19,23)
InChIKeyKMFMEJLWLZWRRC-UHFFFAOYSA-N
XLogP0.74
TPSA194.73 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.77
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze N-(1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methylphenyl)methyl]acetamide with MolForge

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

Launch Full Analysis

Related Compounds

7-[3-(1,3-Benzothiazol-2-ylsulfanyl)-2-methylpropyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 665009
8-(1,3-Benzothiazol-2-ylsulfanyl)-7-benzyl-3-methylpurine-2,6-dione
CID 650200
7-(3-(benzo[d]thiazol-2-ylthio)propyl)-3-methyl-8-(piperidin-1-yl)-1H-purine-2,6(3H,7H)-dione
CID 666552
2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 1164343
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 5029397
2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide
CID 9114840
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[3-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]propyl]purine-2,6-dione
CID 141750311
1-{7-[2-(1,3-Benzothiazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-YL}-4-piperidinecarboxamide
CID 661491
8-(Benzothiazol-2-ylsulfanyl)-3-methyl-7-(3-methyl-butyl)-3,7-dihydro-purine-2,6-dione
CID 655488
7-[2-(1,3-Benzothiazol-2-ylthio)ethyl]-1,3-dimethyl-8-(3-methyl-1-piperidinyl)purine-2,6-dione
CID 667037
7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylpurine-2,6-dione
CID 667299
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-9H-purin-9-yl)acetamide
CID 1017396

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methylphenyl)methyl]acetamide (CID 123914944) is N-(1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methylphenyl)methyl]acetamide is Cc1ccc(CNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.Cn1c(=O)c2c(ncn2CC(=O)Nc2nc3ccccc3s2)n(C)c1=O.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is KMFMEJLWLZWRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3.C16H14N6O3S/c1-11-4-6-12(7-5-11)8-18-13(23)9-22-10-19-15-14(22)16(24)21(3)17(25)20(15)2;1-20-13-12(14(24)21(2)16(20)25)22(8-17-13)7-11(23)19-15-18-9-5-3-4-6-10(9)26-15/h4-7,10H,8-9H2,1-3H3,(H,18,23);3-6,8H,7H2,1-2H3,(H,18,19,23).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methylphenyl)methyl]acetamide?
N-(1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 711.77 g/mol, XLogP of 0.74, 7 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 123914944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).