2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-[(1R)-1-thiophen-2-ylethyl]acetamide

C25H27N5O3S — CID 40966801

IUPAC2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-[(1R)-1-thiophen-2-ylethyl]acetamide
SMILESC[C@@H](NC(=O)Cn1c(=O)c2c(ncn2C2CCCC2)n(Cc2ccccc2)c1=O)c1cccs1
InChIInChI=1S/C25H27N5O3S/c1-17(20-12-7-13-34-20)27-21(31)15-29-24(32)22-23(26-16-30(22)19-10-5-6-11-19)28(25(29)33)14-18-8-3-2-4-9-18/h2-4,7-9,12-13,16-17,19H,5-6,10-11,14-15H2,1H3,(H,27,31)/t17-/m1/s1
InChIKeyKAXNUFJSFYDZHY-QGZVFWFLSA-N
MW477.59 g/mol
LogP3.46
Rot. Bonds7

About 2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-[(1R)-1-thiophen-2-ylethyl]acetamide

2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-[(1R)-1-thiophen-2-ylethyl]acetamide (PubChem CID 40966801) has the molecular formula C25H27N5O3S and a molecular weight of 477.59 g/mol. Its IUPAC name is 2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-[(1R)-1-thiophen-2-ylethyl]acetamide.

Molecular Properties

Compound Name2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-[(1R)-1-thiophen-2-ylethyl]acetamide
PubChem CID40966801
Molecular FormulaC25H27N5O3S
Molecular Weight477.59 g/mol
Exact Mass477.18
IUPAC Name2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-[(1R)-1-thiophen-2-ylethyl]acetamide
SMILESC[C@@H](NC(=O)Cn1c(=O)c2c(ncn2C2CCCC2)n(Cc2ccccc2)c1=O)c1cccs1
InChIInChI=1S/C25H27N5O3S/c1-17(20-12-7-13-34-20)27-21(31)15-29-24(32)22-23(26-16-30(22)19-10-5-6-11-19)28(25(29)33)14-18-8-3-2-4-9-18/h2-4,7-9,12-13,16-17,19H,5-6,10-11,14-15H2,1H3,(H,27,31)/t17-/m1/s1
InChIKeyKAXNUFJSFYDZHY-QGZVFWFLSA-N
XLogP3.46
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-[(1R)-1-thiophen-2-ylethyl]acetamide with MolForge

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Related Compounds

2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-[(2S)-butan-2-yl]acetamide
CID 40583570
2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-(1-thiophen-2-ylethyl)acetamide
CID 112784056
2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-[(4-chlorophenyl)methyl]acetamide
CID 4012970
2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 5030904
2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 5024108
2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-(furan-2-ylmethyl)acetamide
CID 3940386
2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(propan-2-ylcarbamoyl)acetamide
CID 3974350
2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(1S)-1-(furan-2-yl)ethyl]acetamide
CID 41037792
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide
CID 7442701
2-(3-benzyl-7-butyl-2,6-dioxopurin-1-yl)-N-[(2S)-pentan-2-yl]acetamide
CID 7420773
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1-thiophen-2-ylethyl)acetamide
CID 78760067
2-(1-cyclopropyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)-N-(1-thiophen-2-ylethyl)acetamide
CID 154748067

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-[(1R)-1-thiophen-2-ylethyl]acetamide?
The IUPAC name of 2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-[(1R)-1-thiophen-2-ylethyl]acetamide (CID 40966801) is 2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-[(1R)-1-thiophen-2-ylethyl]acetamide.
What is the SMILES notation for 2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-[(1R)-1-thiophen-2-ylethyl]acetamide?
The canonical SMILES for 2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-[(1R)-1-thiophen-2-ylethyl]acetamide is C[C@@H](NC(=O)Cn1c(=O)c2c(ncn2C2CCCC2)n(Cc2ccccc2)c1=O)c1cccs1.
What is the InChIKey of 2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-[(1R)-1-thiophen-2-ylethyl]acetamide?
The InChIKey is KAXNUFJSFYDZHY-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H27N5O3S/c1-17(20-12-7-13-34-20)27-21(31)15-29-24(32)22-23(26-16-30(22)19-10-5-6-11-19)28(25(29)33)14-18-8-3-2-4-9-18/h2-4,7-9,12-13,16-17,19H,5-6,10-11,14-15H2,1H3,(H,27,31)/t17-/m1/s1.
What are the key properties of 2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-[(1R)-1-thiophen-2-ylethyl]acetamide?
2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-[(1R)-1-thiophen-2-ylethyl]acetamide has a molecular weight of 477.59 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-[(1R)-1-thiophen-2-ylethyl]acetamide is sourced from PubChem (CID 40966801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).