N-[(1S)-1-phenylethyl]-2-(7H-purin-6-ylsulfanyl)acetamide

C15H15N5OS — CID 726078

IUPACN-[(1S)-1-phenylethyl]-2-(7H-purin-6-ylsulfanyl)acetamide
SMILESC[C@H](NC(=O)CSc1ncnc2nc[nH]c12)c1ccccc1
InChIInChI=1S/C15H15N5OS/c1-10(11-5-3-2-4-6-11)20-12(21)7-22-15-13-14(17-8-16-13)18-9-19-15/h2-6,8-10H,7H2,1H3,(H,20,21)(H,16,17,18,19)/t10-/m0/s1
InChIKeyOOBCBPUOTRXKQW-JTQLQIEISA-N
MW313.39 g/mol
LogP2.32
Rot. Bonds5

About N-[(1S)-1-phenylethyl]-2-(7H-purin-6-ylsulfanyl)acetamide

N-[(1S)-1-phenylethyl]-2-(7H-purin-6-ylsulfanyl)acetamide (PubChem CID 726078) has the molecular formula C15H15N5OS and a molecular weight of 313.39 g/mol. Its IUPAC name is N-[(1S)-1-phenylethyl]-2-(7H-purin-6-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-phenylethyl]-2-(7H-purin-6-ylsulfanyl)acetamide
PubChem CID726078
Molecular FormulaC15H15N5OS
Molecular Weight313.39 g/mol
Exact Mass313.10
IUPAC NameN-[(1S)-1-phenylethyl]-2-(7H-purin-6-ylsulfanyl)acetamide
SMILESC[C@H](NC(=O)CSc1ncnc2nc[nH]c12)c1ccccc1
InChIInChI=1S/C15H15N5OS/c1-10(11-5-3-2-4-6-11)20-12(21)7-22-15-13-14(17-8-16-13)18-9-19-15/h2-6,8-10H,7H2,1H3,(H,20,21)(H,16,17,18,19)/t10-/m0/s1
InChIKeyOOBCBPUOTRXKQW-JTQLQIEISA-N
XLogP2.32
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(7H-purin-6-ylsulfanyl)-N-[5-[[2-(7H-purin-6-ylsulfanyl)acetyl]amino]pentyl]acetamide
CID 21026812
1-(2-methylphenyl)-2-(7H-purin-6-ylsulfanyl)ethanone
CID 62254157
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(1-phenylethyl)acetamide
CID 4131791
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 2377719
N-[(1S)-1-phenylethyl]-2-(3-phenylsulfanylpyrazin-2-yl)sulfanylacetamide
CID 92897230
N-[(1R)-1-phenylethyl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 2653457
N-(1-phenylethyl)-2-phenylsulfanylacetamide
CID 2889950
2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]-N-(1-phenylethyl)acetamide
CID 23914223
1-(2-fluorophenyl)-3-(7H-purin-6-ylsulfanyl)propan-2-one
CID 62254158
N-[(1R)-1-phenylethyl]-2-pyridin-2-ylsulfanylacetamide
CID 684786
(2R)-2-(7H-purin-6-ylsulfanyl)propanoic acid
CID 7644851
2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 7213972

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-phenylethyl]-2-(7H-purin-6-ylsulfanyl)acetamide?
The IUPAC name of N-[(1S)-1-phenylethyl]-2-(7H-purin-6-ylsulfanyl)acetamide (CID 726078) is N-[(1S)-1-phenylethyl]-2-(7H-purin-6-ylsulfanyl)acetamide.
What is the SMILES notation for N-[(1S)-1-phenylethyl]-2-(7H-purin-6-ylsulfanyl)acetamide?
The canonical SMILES for N-[(1S)-1-phenylethyl]-2-(7H-purin-6-ylsulfanyl)acetamide is C[C@H](NC(=O)CSc1ncnc2nc[nH]c12)c1ccccc1.
What is the InChIKey of N-[(1S)-1-phenylethyl]-2-(7H-purin-6-ylsulfanyl)acetamide?
The InChIKey is OOBCBPUOTRXKQW-JTQLQIEISA-N. The full InChI is InChI=1S/C15H15N5OS/c1-10(11-5-3-2-4-6-11)20-12(21)7-22-15-13-14(17-8-16-13)18-9-19-15/h2-6,8-10H,7H2,1H3,(H,20,21)(H,16,17,18,19)/t10-/m0/s1.
What are the key properties of N-[(1S)-1-phenylethyl]-2-(7H-purin-6-ylsulfanyl)acetamide?
N-[(1S)-1-phenylethyl]-2-(7H-purin-6-ylsulfanyl)acetamide has a molecular weight of 313.39 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-phenylethyl]-2-(7H-purin-6-ylsulfanyl)acetamide is sourced from PubChem (CID 726078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).