N-(1,3-benzodioxol-5-ylmethyl)-2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide

C24H23N5O5S — CID 656070

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
SMILESCn1c(=O)c2c(nc(SCC(=O)NCc3ccc4c(c3)OCO4)n2Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C24H23N5O5S/c1-27-21-20(22(31)28(2)24(27)32)29(12-15-6-4-3-5-7-15)23(26-21)35-13-19(30)25-11-16-8-9-17-18(10-16)34-14-33-17/h3-10H,11-14H2,1-2H3,(H,25,30)
InChIKeyOLESDCDRFZJHNP-UHFFFAOYSA-N
MW493.55 g/mol
LogP1.62
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide (PubChem CID 656070) has the molecular formula C24H23N5O5S and a molecular weight of 493.55 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
PubChem CID656070
Molecular FormulaC24H23N5O5S
Molecular Weight493.55 g/mol
Exact Mass493.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
SMILESCn1c(=O)c2c(nc(SCC(=O)NCc3ccc4c(c3)OCO4)n2Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C24H23N5O5S/c1-27-21-20(22(31)28(2)24(27)32)29(12-15-6-4-3-5-7-15)23(26-21)35-13-19(30)25-11-16-8-9-17-18(10-16)34-14-33-17/h3-10H,11-14H2,1-2H3,(H,25,30)
InChIKeyOLESDCDRFZJHNP-UHFFFAOYSA-N
XLogP1.62
TPSA109.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.55
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

8-[(4-Methoxyphenyl)methylamino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
CID 662644
KF 17837
CID 123739
8-(3,4-Dimethoxyphenyl)-1,3-dimethyl-7-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]purine-2,6-dione
CID 666224
8-(4-(4-Benzo[1,3]dioxol-5-ylmethylpiperazine-1-sulfonyl)phenyl)-1-ethyl-3,7-dihydropurine-2,6-dione
CID 44186718
8-Cyclohexylamino-1,3-diethyl-7-(3-fluoro-4-methoxy-benzyl)-3,7-dihydro-purine-2,6-dione
CID 44336847
8-[(1,3-benzodioxol-5-ylmethyl)amino]-7-benzyl-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 657477
({7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}thio)acetic acid
CID 1345840
7-benzyl-8-((4-methoxybenzyl)amino)-3-methyl-1H-purine-2,6(3H,7H)-dione
CID 1389133
N-[2-(3,4-Dimethoxy-phenyl)-ethyl]-2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-
CID 1150890
3-Benzyl-7-propyl-8-(3,4,5-trimethoxyphenyl)purine-2,6-dione
CID 4271012
8-(Cyclopentylamino)-1,3-diethyl-7-[(4-methoxyphenyl)methyl]purine-2,6-dione
CID 11502459
8-Cyclohexylamino-1,3-diethyl-7-(4-methoxy-benzyl)-3,7-dihydro-purine-2,6-dione
CID 16038477

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide (CID 656070) is N-(1,3-benzodioxol-5-ylmethyl)-2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide is Cn1c(=O)c2c(nc(SCC(=O)NCc3ccc4c(c3)OCO4)n2Cc2ccccc2)n(C)c1=O.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide?
The InChIKey is OLESDCDRFZJHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O5S/c1-27-21-20(22(31)28(2)24(27)32)29(12-15-6-4-3-5-7-15)23(26-21)35-13-19(30)25-11-16-8-9-17-18(10-16)34-14-33-17/h3-10H,11-14H2,1-2H3,(H,25,30).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide has a molecular weight of 493.55 g/mol, XLogP of 1.62, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide is sourced from PubChem (CID 656070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).