N-(2-benzylsulfanylethyl)-2-[methyl(7H-purin-6-yl)amino]acetamide

C17H20N6OS — CID 51113708

IUPACN-(2-benzylsulfanylethyl)-2-[methyl(7H-purin-6-yl)amino]acetamide
SMILESCN(CC(=O)NCCSCc1ccccc1)c1ncnc2nc[nH]c12
InChIInChI=1S/C17H20N6OS/c1-23(17-15-16(20-11-19-15)21-12-22-17)9-14(24)18-7-8-25-10-13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3,(H,18,24)(H,19,20,21,22)
InChIKeySMYFYFGGFOKGTF-UHFFFAOYSA-N
MW356.45 g/mol
LogP1.84
Rot. Bonds8

About N-(2-benzylsulfanylethyl)-2-[methyl(7H-purin-6-yl)amino]acetamide

N-(2-benzylsulfanylethyl)-2-[methyl(7H-purin-6-yl)amino]acetamide (PubChem CID 51113708) has the molecular formula C17H20N6OS and a molecular weight of 356.45 g/mol. Its IUPAC name is N-(2-benzylsulfanylethyl)-2-[methyl(7H-purin-6-yl)amino]acetamide.

Molecular Properties

Compound NameN-(2-benzylsulfanylethyl)-2-[methyl(7H-purin-6-yl)amino]acetamide
PubChem CID51113708
Molecular FormulaC17H20N6OS
Molecular Weight356.45 g/mol
Exact Mass356.14
IUPAC NameN-(2-benzylsulfanylethyl)-2-[methyl(7H-purin-6-yl)amino]acetamide
SMILESCN(CC(=O)NCCSCc1ccccc1)c1ncnc2nc[nH]c12
InChIInChI=1S/C17H20N6OS/c1-23(17-15-16(20-11-19-15)21-12-22-17)9-14(24)18-7-8-25-10-13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3,(H,18,24)(H,19,20,21,22)
InChIKeySMYFYFGGFOKGTF-UHFFFAOYSA-N
XLogP1.84
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3-methoxyphenyl)ethyl]-2-[methyl(7H-purin-6-yl)amino]acetamide
CID 75479729
N-[2-(cycloheptylamino)ethyl]-2-[methyl(7H-purin-6-yl)amino]acetamide
CID 119621339
2-[methyl(7H-purin-6-yl)amino]-N-[[(1S,2S)-2-phenylcyclopropyl]methyl]acetamide
CID 97212185
N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-2-[methyl(7H-purin-6-yl)amino]acetamide
CID 51123516
N-[(3-cyanophenyl)methyl]-2-[methyl(7H-purin-6-yl)amino]acetamide
CID 51089069
N-(2-benzylsulfanylethyl)-7H-purin-6-amine
CID 47174477
N-(2,6-difluorophenyl)-2-[methyl(7H-purin-6-yl)amino]acetamide
CID 154748178
2-[methyl(7H-purin-6-yl)amino]-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide
CID 75479562
N-(3-cyclohexyloxypropyl)-2-[methyl(7H-purin-6-yl)amino]acetamide
CID 51077841
2-[methyl(7H-purin-6-yl)amino]-N-(5-methyl-2-pyridinyl)acetamide
CID 167835478
N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-[methyl(7H-purin-6-yl)amino]acetamide
CID 94646151
2-[methyl(7H-purin-6-yl)amino]-N-[(1S)-1-thiophen-2-ylethyl]acetamide
CID 94078674

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfanylethyl)-2-[methyl(7H-purin-6-yl)amino]acetamide?
The IUPAC name of N-(2-benzylsulfanylethyl)-2-[methyl(7H-purin-6-yl)amino]acetamide (CID 51113708) is N-(2-benzylsulfanylethyl)-2-[methyl(7H-purin-6-yl)amino]acetamide.
What is the SMILES notation for N-(2-benzylsulfanylethyl)-2-[methyl(7H-purin-6-yl)amino]acetamide?
The canonical SMILES for N-(2-benzylsulfanylethyl)-2-[methyl(7H-purin-6-yl)amino]acetamide is CN(CC(=O)NCCSCc1ccccc1)c1ncnc2nc[nH]c12.
What is the InChIKey of N-(2-benzylsulfanylethyl)-2-[methyl(7H-purin-6-yl)amino]acetamide?
The InChIKey is SMYFYFGGFOKGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6OS/c1-23(17-15-16(20-11-19-15)21-12-22-17)9-14(24)18-7-8-25-10-13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3,(H,18,24)(H,19,20,21,22).
What are the key properties of N-(2-benzylsulfanylethyl)-2-[methyl(7H-purin-6-yl)amino]acetamide?
N-(2-benzylsulfanylethyl)-2-[methyl(7H-purin-6-yl)amino]acetamide has a molecular weight of 356.45 g/mol, XLogP of 1.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfanylethyl)-2-[methyl(7H-purin-6-yl)amino]acetamide is sourced from PubChem (CID 51113708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).