5-methyl-2-(3-methylphenyl)-4-(7H-purin-6-ylsulfanylmethyl)-1,3-oxazole

C17H15N5OS — CID 50754884

IUPAC5-methyl-2-(3-methylphenyl)-4-(7H-purin-6-ylsulfanylmethyl)-1,3-oxazole
SMILESCc1cccc(-c2nc(CSc3ncnc4nc[nH]c34)c(C)o2)c1
InChIInChI=1S/C17H15N5OS/c1-10-4-3-5-12(6-10)16-22-13(11(2)23-16)7-24-17-14-15(19-8-18-14)20-9-21-17/h3-6,8-9H,7H2,1-2H3,(H,18,19,20,21)
InChIKeyMTOWEQPMVMBYDG-UHFFFAOYSA-N
MW337.41 g/mol
LogP3.92
Rot. Bonds4

About 5-methyl-2-(3-methylphenyl)-4-(7H-purin-6-ylsulfanylmethyl)-1,3-oxazole

5-methyl-2-(3-methylphenyl)-4-(7H-purin-6-ylsulfanylmethyl)-1,3-oxazole (PubChem CID 50754884) has the molecular formula C17H15N5OS and a molecular weight of 337.41 g/mol. Its IUPAC name is 5-methyl-2-(3-methylphenyl)-4-(7H-purin-6-ylsulfanylmethyl)-1,3-oxazole.

Molecular Properties

Compound Name5-methyl-2-(3-methylphenyl)-4-(7H-purin-6-ylsulfanylmethyl)-1,3-oxazole
PubChem CID50754884
Molecular FormulaC17H15N5OS
Molecular Weight337.41 g/mol
Exact Mass337.10
IUPAC Name5-methyl-2-(3-methylphenyl)-4-(7H-purin-6-ylsulfanylmethyl)-1,3-oxazole
SMILESCc1cccc(-c2nc(CSc3ncnc4nc[nH]c34)c(C)o2)c1
InChIInChI=1S/C17H15N5OS/c1-10-4-3-5-12(6-10)16-22-13(11(2)23-16)7-24-17-14-15(19-8-18-14)20-9-21-17/h3-6,8-9H,7H2,1-2H3,(H,18,19,20,21)
InChIKeyMTOWEQPMVMBYDG-UHFFFAOYSA-N
XLogP3.92
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.41
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(3-methylphenyl)-4-(7H-purin-6-ylsulfanylmethyl)-1,3-oxazole?
The IUPAC name of 5-methyl-2-(3-methylphenyl)-4-(7H-purin-6-ylsulfanylmethyl)-1,3-oxazole (CID 50754884) is 5-methyl-2-(3-methylphenyl)-4-(7H-purin-6-ylsulfanylmethyl)-1,3-oxazole.
What is the SMILES notation for 5-methyl-2-(3-methylphenyl)-4-(7H-purin-6-ylsulfanylmethyl)-1,3-oxazole?
The canonical SMILES for 5-methyl-2-(3-methylphenyl)-4-(7H-purin-6-ylsulfanylmethyl)-1,3-oxazole is Cc1cccc(-c2nc(CSc3ncnc4nc[nH]c34)c(C)o2)c1.
What is the InChIKey of 5-methyl-2-(3-methylphenyl)-4-(7H-purin-6-ylsulfanylmethyl)-1,3-oxazole?
The InChIKey is MTOWEQPMVMBYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5OS/c1-10-4-3-5-12(6-10)16-22-13(11(2)23-16)7-24-17-14-15(19-8-18-14)20-9-21-17/h3-6,8-9H,7H2,1-2H3,(H,18,19,20,21).
What are the key properties of 5-methyl-2-(3-methylphenyl)-4-(7H-purin-6-ylsulfanylmethyl)-1,3-oxazole?
5-methyl-2-(3-methylphenyl)-4-(7H-purin-6-ylsulfanylmethyl)-1,3-oxazole has a molecular weight of 337.41 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(3-methylphenyl)-4-(7H-purin-6-ylsulfanylmethyl)-1,3-oxazole is sourced from PubChem (CID 50754884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).