8-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-9-methyl-1H-purin-6-one

C17H14ClN5O2S — CID 135647913

IUPAC8-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-9-methyl-1H-purin-6-one
SMILESCc1oc(-c2cccc(Cl)c2)nc1CSc1nc2c(=O)[nH]cnc2n1C
InChIInChI=1S/C17H14ClN5O2S/c1-9-12(21-16(25-9)10-4-3-5-11(18)6-10)7-26-17-22-13-14(23(17)2)19-8-20-15(13)24/h3-6,8H,7H2,1-2H3,(H,19,20,24)
InChIKeyVEVVAOJVKJKPJY-UHFFFAOYSA-N
MW387.85 g/mol
LogP3.57
Rot. Bonds4

About 8-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-9-methyl-1H-purin-6-one

8-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-9-methyl-1H-purin-6-one (PubChem CID 135647913) has the molecular formula C17H14ClN5O2S and a molecular weight of 387.85 g/mol. Its IUPAC name is 8-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-9-methyl-1H-purin-6-one.

Molecular Properties

Compound Name8-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-9-methyl-1H-purin-6-one
PubChem CID135647913
Molecular FormulaC17H14ClN5O2S
Molecular Weight387.85 g/mol
Exact Mass387.06
IUPAC Name8-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-9-methyl-1H-purin-6-one
SMILESCc1oc(-c2cccc(Cl)c2)nc1CSc1nc2c(=O)[nH]cnc2n1C
InChIInChI=1S/C17H14ClN5O2S/c1-9-12(21-16(25-9)10-4-3-5-11(18)6-10)7-26-17-22-13-14(23(17)2)19-8-20-15(13)24/h3-6,8H,7H2,1-2H3,(H,19,20,24)
InChIKeyVEVVAOJVKJKPJY-UHFFFAOYSA-N
XLogP3.57
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.85
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-9-methyl-1H-purin-6-one with MolForge

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Related Compounds

9-ethyl-8-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1H-purin-6-one
CID 135645458
9-ethyl-8-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1H-purin-6-one
CID 135969764
7-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-2-(furan-2-yl)-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
CID 27373937
2-(3-chlorophenyl)-5-methyl-4-[(4-methylimidazol-1-yl)methyl]-1,3-oxazole
CID 56759177
3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 51111768
9-(4-methylphenyl)-8-[(3-methylphenyl)methylsulfanyl]-1H-purin-6-one
CID 135647975
8-[(3-methylphenyl)methylsulfanyl]-9-phenyl-1H-purin-6-one
CID 135969771
2-(3-chlorophenyl)-5-methyl-4-[(2-methylphenoxy)methyl]-1,3-oxazole
CID 141137433
9-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-12-ethyl-4-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 22552703
2-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 20860257
N-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-ethylaniline
CID 141128904
N-(2-ethylphenyl)-2-[(9-methyl-6-oxo-1H-purin-8-yl)sulfanyl]acetamide
CID 135647904

Frequently Asked Questions

What is the IUPAC name of 8-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-9-methyl-1H-purin-6-one?
The IUPAC name of 8-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-9-methyl-1H-purin-6-one (CID 135647913) is 8-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-9-methyl-1H-purin-6-one.
What is the SMILES notation for 8-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-9-methyl-1H-purin-6-one?
The canonical SMILES for 8-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-9-methyl-1H-purin-6-one is Cc1oc(-c2cccc(Cl)c2)nc1CSc1nc2c(=O)[nH]cnc2n1C.
What is the InChIKey of 8-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-9-methyl-1H-purin-6-one?
The InChIKey is VEVVAOJVKJKPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5O2S/c1-9-12(21-16(25-9)10-4-3-5-11(18)6-10)7-26-17-22-13-14(23(17)2)19-8-20-15(13)24/h3-6,8H,7H2,1-2H3,(H,19,20,24).
What are the key properties of 8-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-9-methyl-1H-purin-6-one?
8-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-9-methyl-1H-purin-6-one has a molecular weight of 387.85 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-9-methyl-1H-purin-6-one is sourced from PubChem (CID 135647913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).