5-phenyl-2-[(1S)-1-(7H-purin-6-ylsulfanyl)ethyl]-1,3-oxazole

C16H13N5OS — CID 95775864

IUPAC5-phenyl-2-[(1S)-1-(7H-purin-6-ylsulfanyl)ethyl]-1,3-oxazole
SMILESC[C@H](Sc1ncnc2nc[nH]c12)c1ncc(-c2ccccc2)o1
InChIInChI=1S/C16H13N5OS/c1-10(23-16-13-14(19-8-18-13)20-9-21-16)15-17-7-12(22-15)11-5-3-2-4-6-11/h2-10H,1H3,(H,18,19,20,21)/t10-/m0/s1
InChIKeyQLPXRPJBVVHYRP-JTQLQIEISA-N
MW323.38 g/mol
LogP3.86
Rot. Bonds4

About 5-phenyl-2-[(1S)-1-(7H-purin-6-ylsulfanyl)ethyl]-1,3-oxazole

5-phenyl-2-[(1S)-1-(7H-purin-6-ylsulfanyl)ethyl]-1,3-oxazole (PubChem CID 95775864) has the molecular formula C16H13N5OS and a molecular weight of 323.38 g/mol. Its IUPAC name is 5-phenyl-2-[(1S)-1-(7H-purin-6-ylsulfanyl)ethyl]-1,3-oxazole.

Molecular Properties

Compound Name5-phenyl-2-[(1S)-1-(7H-purin-6-ylsulfanyl)ethyl]-1,3-oxazole
PubChem CID95775864
Molecular FormulaC16H13N5OS
Molecular Weight323.38 g/mol
Exact Mass323.08
IUPAC Name5-phenyl-2-[(1S)-1-(7H-purin-6-ylsulfanyl)ethyl]-1,3-oxazole
SMILESC[C@H](Sc1ncnc2nc[nH]c12)c1ncc(-c2ccccc2)o1
InChIInChI=1S/C16H13N5OS/c1-10(23-16-13-14(19-8-18-13)20-9-21-16)15-17-7-12(22-15)11-5-3-2-4-6-11/h2-10H,1H3,(H,18,19,20,21)/t10-/m0/s1
InChIKeyQLPXRPJBVVHYRP-JTQLQIEISA-N
XLogP3.86
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5-methylfuran-2-yl)-1-(7H-purin-6-ylsulfanyl)propan-2-amine
CID 62255029
(1R)-1-(5-phenyl-1,3-oxazol-2-yl)ethanamine;hydrochloride
CID 138039801
2-[(1S)-1-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-phenyl-1,3-oxazole
CID 95347912
3-phenyl-2-(7H-purin-6-ylsulfanyl)propanoic acid
CID 60793479
(2R)-2-(7H-purin-6-ylsulfanyl)propanoate
CID 7644850
N-methyl-1-(5-phenyl-1,3-oxazol-2-yl)ethanamine
CID 65181733
2-(5-phenyl-1,3-oxazol-2-yl)propanoate
CID 57371463
(1S)-3-methyl-1-(5-phenyl-1,3-oxazol-2-yl)butan-1-amine;sulfane
CID 161178704
N-methyl-1-phenyl-2-(7H-purin-6-ylsulfanyl)ethanamine
CID 64633270
(2S)-N-(2-chlorophenyl)-2-(7H-purin-6-ylsulfanyl)propanamide
CID 41063647
2-(7H-purin-6-ylsulfanyl)hexanoic acid
CID 113373516
diethyl 2-(7H-purin-6-ylsulfanyl)propanedioate
CID 134066807

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-2-[(1S)-1-(7H-purin-6-ylsulfanyl)ethyl]-1,3-oxazole?
The IUPAC name of 5-phenyl-2-[(1S)-1-(7H-purin-6-ylsulfanyl)ethyl]-1,3-oxazole (CID 95775864) is 5-phenyl-2-[(1S)-1-(7H-purin-6-ylsulfanyl)ethyl]-1,3-oxazole.
What is the SMILES notation for 5-phenyl-2-[(1S)-1-(7H-purin-6-ylsulfanyl)ethyl]-1,3-oxazole?
The canonical SMILES for 5-phenyl-2-[(1S)-1-(7H-purin-6-ylsulfanyl)ethyl]-1,3-oxazole is C[C@H](Sc1ncnc2nc[nH]c12)c1ncc(-c2ccccc2)o1.
What is the InChIKey of 5-phenyl-2-[(1S)-1-(7H-purin-6-ylsulfanyl)ethyl]-1,3-oxazole?
The InChIKey is QLPXRPJBVVHYRP-JTQLQIEISA-N. The full InChI is InChI=1S/C16H13N5OS/c1-10(23-16-13-14(19-8-18-13)20-9-21-16)15-17-7-12(22-15)11-5-3-2-4-6-11/h2-10H,1H3,(H,18,19,20,21)/t10-/m0/s1.
What are the key properties of 5-phenyl-2-[(1S)-1-(7H-purin-6-ylsulfanyl)ethyl]-1,3-oxazole?
5-phenyl-2-[(1S)-1-(7H-purin-6-ylsulfanyl)ethyl]-1,3-oxazole has a molecular weight of 323.38 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-2-[(1S)-1-(7H-purin-6-ylsulfanyl)ethyl]-1,3-oxazole is sourced from PubChem (CID 95775864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).