1-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)pentan-2-one

C25H29NO4S — CID 149258280

IUPAC1-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)pentan-2-one
SMILESCOc1ccc(-c2nc(CSCC(=O)CCCc3ccc(C)cc3)c(C)o2)cc1OC
InChIInChI=1S/C25H29NO4S/c1-17-8-10-19(11-9-17)6-5-7-21(27)15-31-16-22-18(2)30-25(26-22)20-12-13-23(28-3)24(14-20)29-4/h8-14H,5-7,15-16H2,1-4H3
InChIKeyXOTBRVVLMZFCKD-UHFFFAOYSA-N
MW439.58 g/mol
LogP5.80
Rot. Bonds11

About 1-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)pentan-2-one

1-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)pentan-2-one (PubChem CID 149258280) has the molecular formula C25H29NO4S and a molecular weight of 439.58 g/mol. Its IUPAC name is 1-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)pentan-2-one.

Molecular Properties

Compound Name1-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)pentan-2-one
PubChem CID149258280
Molecular FormulaC25H29NO4S
Molecular Weight439.58 g/mol
Exact Mass439.18
IUPAC Name1-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)pentan-2-one
SMILESCOc1ccc(-c2nc(CSCC(=O)CCCc3ccc(C)cc3)c(C)o2)cc1OC
InChIInChI=1S/C25H29NO4S/c1-17-8-10-19(11-9-17)6-5-7-21(27)15-31-16-22-18(2)30-25(26-22)20-12-13-23(28-3)24(14-20)29-4/h8-14H,5-7,15-16H2,1-4H3
InChIKeyXOTBRVVLMZFCKD-UHFFFAOYSA-N
XLogP5.80
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.58
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)pentan-2-one with MolForge

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Related Compounds

1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-phenylpentan-2-one;1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-phenylpentan-2-one;bis(1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-pyridin-4-ylpentan-2-one)
CID 160868076
1-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-fluorophenyl)pentan-2-one
CID 158083417
1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]pentan-2-one
CID 157392468
2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[2-(4-methylphenyl)ethyl]acetamide
CID 20860061
4-methyl-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]hexan-2-one
CID 149406146
2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[3-(N-methylanilino)propyl]acetamide
CID 20860109
4-(4-chlorophenyl)-1-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]butan-2-one
CID 167604260
[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methanamine;hydrochloride
CID 45156819
2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetyl iodide
CID 121359893
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole-4-carboxamide
CID 122175387
5-(4-chlorophenyl)-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentan-2-one
CID 147847944
2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-(4-phenylbutan-2-yl)acetamide
CID 20860046

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)pentan-2-one?
The IUPAC name of 1-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)pentan-2-one (CID 149258280) is 1-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)pentan-2-one.
What is the SMILES notation for 1-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)pentan-2-one?
The canonical SMILES for 1-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)pentan-2-one is COc1ccc(-c2nc(CSCC(=O)CCCc3ccc(C)cc3)c(C)o2)cc1OC.
What is the InChIKey of 1-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)pentan-2-one?
The InChIKey is XOTBRVVLMZFCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO4S/c1-17-8-10-19(11-9-17)6-5-7-21(27)15-31-16-22-18(2)30-25(26-22)20-12-13-23(28-3)24(14-20)29-4/h8-14H,5-7,15-16H2,1-4H3.
What are the key properties of 1-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)pentan-2-one?
1-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)pentan-2-one has a molecular weight of 439.58 g/mol, XLogP of 5.80, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)pentan-2-one is sourced from PubChem (CID 149258280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).