N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide

C17H15ClN6O3S — CID 43989085

IUPACN-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESCc1c(Cl)ccc2sc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)nc12
InChIInChI=1S/C17H15ClN6O3S/c1-8-9(18)4-5-10-12(8)21-16(28-10)20-11(25)6-24-7-19-14-13(24)15(26)23(3)17(27)22(14)2/h4-5,7H,6H2,1-3H3,(H,20,21,25)
InChIKeyFNFXQLONTPBXQE-UHFFFAOYSA-N
MW418.87 g/mol
LogP1.64
Rot. Bonds3

About N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide

N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (PubChem CID 43989085) has the molecular formula C17H15ClN6O3S and a molecular weight of 418.87 g/mol. Its IUPAC name is N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.

Molecular Properties

Compound NameN-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
PubChem CID43989085
Molecular FormulaC17H15ClN6O3S
Molecular Weight418.87 g/mol
Exact Mass418.06
IUPAC NameN-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESCc1c(Cl)ccc2sc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)nc12
InChIInChI=1S/C17H15ClN6O3S/c1-8-9(18)4-5-10-12(8)21-16(28-10)20-11(25)6-24-7-19-14-13(24)15(26)23(3)17(27)22(14)2/h4-5,7H,6H2,1-3H3,(H,20,21,25)
InChIKeyFNFXQLONTPBXQE-UHFFFAOYSA-N
XLogP1.64
TPSA103.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.87
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[4-(3,4-dichlorophenyl)-5-fluoro-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 122635904
N-[5-(3,4-dichlorophenyl)-4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 122635818
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(2,4,6-trichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 122635861
N-[4-(4-chloro-3-methylphenyl)-1,5-dimethylimidazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 71290082
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3,4,5-trichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 122635853
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 1164371
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenylacetamide;yttrium
CID 88570004
N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 2947969
N-(2-chloro-4-fluorophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 16552871
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
CID 5137463
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3,4-dimethylphenyl)acetamide
CID 775363
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 1150897

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The IUPAC name of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (CID 43989085) is N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.
What is the SMILES notation for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The canonical SMILES for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is Cc1c(Cl)ccc2sc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)nc12.
What is the InChIKey of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The InChIKey is FNFXQLONTPBXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN6O3S/c1-8-9(18)4-5-10-12(8)21-16(28-10)20-11(25)6-24-7-19-14-13(24)15(26)23(3)17(27)22(14)2/h4-5,7H,6H2,1-3H3,(H,20,21,25).
What are the key properties of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide has a molecular weight of 418.87 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is sourced from PubChem (CID 43989085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).