2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide

C19H17ClN6O3S — CID 56529008

IUPAC2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide
SMILESCn1c(=O)c2c(nc(Cl)n2CC(=O)NC(c2ccccc2)c2nccs2)n(C)c1=O
InChIInChI=1S/C19H17ClN6O3S/c1-24-15-14(17(28)25(2)19(24)29)26(18(20)23-15)10-12(27)22-13(16-21-8-9-30-16)11-6-4-3-5-7-11/h3-9,13H,10H2,1-2H3,(H,22,27)
InChIKeyIRGHQZMIWALQHC-UHFFFAOYSA-N
MW444.90 g/mol
LogP1.45
Rot. Bonds5

About 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide

2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide (PubChem CID 56529008) has the molecular formula C19H17ClN6O3S and a molecular weight of 444.90 g/mol. Its IUPAC name is 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide
PubChem CID56529008
Molecular FormulaC19H17ClN6O3S
Molecular Weight444.90 g/mol
Exact Mass444.08
IUPAC Name2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide
SMILESCn1c(=O)c2c(nc(Cl)n2CC(=O)NC(c2ccccc2)c2nccs2)n(C)c1=O
InChIInChI=1S/C19H17ClN6O3S/c1-24-15-14(17(28)25(2)19(24)29)26(18(20)23-15)10-12(27)22-13(16-21-8-9-30-16)11-6-4-3-5-7-11/h3-9,13H,10H2,1-2H3,(H,22,27)
InChIKeyIRGHQZMIWALQHC-UHFFFAOYSA-N
XLogP1.45
TPSA103.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.90
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1-thiophen-2-ylethyl)acetamide
CID 78760067
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pentan-3-ylacetamide
CID 8017982
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-thiophen-2-ylethyl)acetamide
CID 8870946
8-chloro-1,3-dimethyl-7-(1,3-thiazol-2-ylmethyl)purine-2,6-dione
CID 166234274
N-(2-acetylphenyl)-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 8017989
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenyl-N-propan-2-ylacetamide
CID 1497284
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2R)-octan-2-yl]acetamide
CID 9201830
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(2-methylphenyl)ethyl]acetamide
CID 9201795
2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide
CID 56568392
2-[methyl-[2-oxo-2-[[phenyl(1,3-thiazol-2-yl)methyl]amino]ethyl]amino]propanoic acid
CID 119913156
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-cycloheptylacetamide
CID 51139859
N-benzyl-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenylacetamide
CID 24569507

Frequently Asked Questions

What is the IUPAC name of 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide?
The IUPAC name of 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide (CID 56529008) is 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide.
What is the SMILES notation for 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide?
The canonical SMILES for 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide is Cn1c(=O)c2c(nc(Cl)n2CC(=O)NC(c2ccccc2)c2nccs2)n(C)c1=O.
What is the InChIKey of 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide?
The InChIKey is IRGHQZMIWALQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6O3S/c1-24-15-14(17(28)25(2)19(24)29)26(18(20)23-15)10-12(27)22-13(16-21-8-9-30-16)11-6-4-3-5-7-11/h3-9,13H,10H2,1-2H3,(H,22,27).
What are the key properties of 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide?
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide has a molecular weight of 444.90 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide is sourced from PubChem (CID 56529008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).