N-benzyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide

C20H23N5O5S — CID 41083335

IUPACN-benzyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)n(C)c1=O
InChIInChI=1S/C20H23N5O5S/c1-22-18-17(19(27)23(2)20(22)28)24(13-21-18)11-16(26)25(10-14-6-4-3-5-7-14)15-8-9-31(29,30)12-15/h3-7,13,15H,8-12H2,1-2H3/t15-/m0/s1
InChIKeyHGLBNYGNDOZLJE-HNNXBMFYSA-N
MW445.50 g/mol
LogP-0.35
Rot. Bonds5

About N-benzyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide

N-benzyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 41083335) has the molecular formula C20H23N5O5S and a molecular weight of 445.50 g/mol. Its IUPAC name is N-benzyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID41083335
Molecular FormulaC20H23N5O5S
Molecular Weight445.50 g/mol
Exact Mass445.14
IUPAC NameN-benzyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)n(C)c1=O
InChIInChI=1S/C20H23N5O5S/c1-22-18-17(19(27)23(2)20(22)28)24(13-21-18)11-16(26)25(10-14-6-4-3-5-7-14)15-8-9-31(29,30)12-15/h3-7,13,15H,8-12H2,1-2H3/t15-/m0/s1
InChIKeyHGLBNYGNDOZLJE-HNNXBMFYSA-N
XLogP-0.35
TPSA116.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 5-0.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze N-benzyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide with MolForge

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Related Compounds

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 40919722
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 5012247
N-benzyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenylacetamide
CID 41221076
N-benzyl-N-cyclopropyl-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 38253550
(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide
CID 25324580
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(4-oxoquinazolin-3-yl)acetamide
CID 7628299
N-cyclohexyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-hydroxyethyl)acetamide
CID 69080558
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 90554799
N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]-2-phenylacetamide
CID 16567061
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-(4-methylcyclohexyl)acetamide
CID 40656576
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 7118821
N-benzyl-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 17430117

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of N-benzyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide (CID 41083335) is N-benzyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for N-benzyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for N-benzyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide is Cn1c(=O)c2c(ncn2CC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)n(C)c1=O.
What is the InChIKey of N-benzyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is HGLBNYGNDOZLJE-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23N5O5S/c1-22-18-17(19(27)23(2)20(22)28)24(13-21-18)11-16(26)25(10-14-6-4-3-5-7-14)15-8-9-31(29,30)12-15/h3-7,13,15H,8-12H2,1-2H3/t15-/m0/s1.
What are the key properties of N-benzyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
N-benzyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 445.50 g/mol, XLogP of -0.35, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 41083335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).