N-[4-[(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methylsulfanyl]phenyl]acetamide

C25H27N5O3S — CID 24558135

IUPACN-[4-[(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methylsulfanyl]phenyl]acetamide
SMILESCCCCn1c(CSc2ccc(NC(C)=O)cc2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C25H27N5O3S/c1-3-4-14-29-21(16-34-20-12-10-19(11-13-20)26-17(2)31)27-23-22(29)24(32)28-25(33)30(23)15-18-8-6-5-7-9-18/h5-13H,3-4,14-16H2,1-2H3,(H,26,31)(H,28,32,33)
InChIKeyLMPHXPGVICPFRB-UHFFFAOYSA-N
MW477.59 g/mol
LogP3.99
Rot. Bonds9

About N-[4-[(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methylsulfanyl]phenyl]acetamide

N-[4-[(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methylsulfanyl]phenyl]acetamide (PubChem CID 24558135) has the molecular formula C25H27N5O3S and a molecular weight of 477.59 g/mol. Its IUPAC name is N-[4-[(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methylsulfanyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methylsulfanyl]phenyl]acetamide
PubChem CID24558135
Molecular FormulaC25H27N5O3S
Molecular Weight477.59 g/mol
Exact Mass477.18
IUPAC NameN-[4-[(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methylsulfanyl]phenyl]acetamide
SMILESCCCCn1c(CSc2ccc(NC(C)=O)cc2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C25H27N5O3S/c1-3-4-14-29-21(16-34-20-12-10-19(11-13-20)26-17(2)31)27-23-22(29)24(32)28-25(33)30(23)15-18-8-6-5-7-9-18/h5-13H,3-4,14-16H2,1-2H3,(H,26,31)(H,28,32,33)
InChIKeyLMPHXPGVICPFRB-UHFFFAOYSA-N
XLogP3.99
TPSA101.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[4-[(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methylsulfanyl]phenyl]acetamide with MolForge

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Related Compounds

3-benzyl-7-butyl-8-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)purine-2,6-dione
CID 24558134
3-benzyl-7-butyl-8-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]purine-2,6-dione
CID 24558874
3-benzyl-7-butyl-8-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]purine-2,6-dione
CID 24558726
(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methyl N,N-diethylcarbamodithioate
CID 24557400
N-[4-(3-benzyl-7-ethyl-2,6-dioxopurin-8-yl)phenyl]acetamide
CID 39904062
3-benzyl-7-butyl-8-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]purine-2,6-dione
CID 24557116
3-benzyl-7-butyl-8-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]purine-2,6-dione
CID 24557791
3-benzyl-7-butyl-8-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]purine-2,6-dione
CID 24558255
3-benzyl-7-butyl-8-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]purine-2,6-dione
CID 24579067
[8-[(4-acetamidophenyl)methyl]-3-butyl-2,6-dioxopurin-7-yl]methyl 2-methylpropanoate
CID 163920784
2-[(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methoxy]-5-chlorobenzamide
CID 24598927
8-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-3-butyl-7-methylpurine-2,6-dione
CID 55442431

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methylsulfanyl]phenyl]acetamide?
The IUPAC name of N-[4-[(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methylsulfanyl]phenyl]acetamide (CID 24558135) is N-[4-[(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methylsulfanyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methylsulfanyl]phenyl]acetamide?
The canonical SMILES for N-[4-[(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methylsulfanyl]phenyl]acetamide is CCCCn1c(CSc2ccc(NC(C)=O)cc2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1.
What is the InChIKey of N-[4-[(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methylsulfanyl]phenyl]acetamide?
The InChIKey is LMPHXPGVICPFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3S/c1-3-4-14-29-21(16-34-20-12-10-19(11-13-20)26-17(2)31)27-23-22(29)24(32)28-25(33)30(23)15-18-8-6-5-7-9-18/h5-13H,3-4,14-16H2,1-2H3,(H,26,31)(H,28,32,33).
What are the key properties of N-[4-[(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methylsulfanyl]phenyl]acetamide?
N-[4-[(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methylsulfanyl]phenyl]acetamide has a molecular weight of 477.59 g/mol, XLogP of 3.99, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methylsulfanyl]phenyl]acetamide is sourced from PubChem (CID 24558135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).