2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-cyclohexylacetamide

C22H27N5O3S — CID 1173813

IUPAC2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-cyclohexylacetamide
SMILESCn1c(=O)c2c(nc(SCC(=O)NC3CCCCC3)n2Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C22H27N5O3S/c1-25-19-18(20(29)26(2)22(25)30)27(13-15-9-5-3-6-10-15)21(24-19)31-14-17(28)23-16-11-7-4-8-12-16/h3,5-6,9-10,16H,4,7-8,11-14H2,1-2H3,(H,23,28)
InChIKeyUJKCWFHPLJEBDM-UHFFFAOYSA-N
MW441.56 g/mol
LogP2.02
Rot. Bonds6

About 2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-cyclohexylacetamide

2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-cyclohexylacetamide (PubChem CID 1173813) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is 2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-cyclohexylacetamide.

Molecular Properties

Compound Name2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-cyclohexylacetamide
PubChem CID1173813
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC Name2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-cyclohexylacetamide
SMILESCn1c(=O)c2c(nc(SCC(=O)NC3CCCCC3)n2Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C22H27N5O3S/c1-25-19-18(20(29)26(2)22(25)30)27(13-15-9-5-3-6-10-15)21(24-19)31-14-17(28)23-16-11-7-4-8-12-16/h3,5-6,9-10,16H,4,7-8,11-14H2,1-2H3,(H,23,28)
InChIKeyUJKCWFHPLJEBDM-UHFFFAOYSA-N
XLogP2.02
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-cyclohexylacetamide with MolForge

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Related Compounds

N-cyclopentyl-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 1071246
N-benzyl-2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 1173816
2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 978604
benzyl 2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 983101
2-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 1373830
7-benzyl-1,3-dimethyl-8-(2-methylpropylsulfanyl)purine-2,6-dione
CID 979250
7-benzyl-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione
CID 628923
7-benzyl-8-[(Z)-but-2-enyl]sulfanyl-1,3-dimethylpurine-2,6-dione
CID 92972238
2-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-methylacetamide
CID 1173891
2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-cyclohexylacetamide
CID 2440467
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-cycloheptylacetamide
CID 51139859
N-cyclohexyl-2-[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylbenzimidazol-1-yl]acetamide
CID 1261825

Frequently Asked Questions

What is the IUPAC name of 2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-cyclohexylacetamide?
The IUPAC name of 2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-cyclohexylacetamide (CID 1173813) is 2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-cyclohexylacetamide.
What is the SMILES notation for 2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-cyclohexylacetamide?
The canonical SMILES for 2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-cyclohexylacetamide is Cn1c(=O)c2c(nc(SCC(=O)NC3CCCCC3)n2Cc2ccccc2)n(C)c1=O.
What is the InChIKey of 2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-cyclohexylacetamide?
The InChIKey is UJKCWFHPLJEBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-25-19-18(20(29)26(2)22(25)30)27(13-15-9-5-3-6-10-15)21(24-19)31-14-17(28)23-16-11-7-4-8-12-16/h3,5-6,9-10,16H,4,7-8,11-14H2,1-2H3,(H,23,28).
What are the key properties of 2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-cyclohexylacetamide?
2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-cyclohexylacetamide has a molecular weight of 441.56 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-cyclohexylacetamide is sourced from PubChem (CID 1173813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).