N-(4-butyl-2-methylphenyl)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetamide

C28H28N2O2S — CID 2727606

IUPACN-(4-butyl-2-methylphenyl)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetamide
SMILESCCCCc1ccc(NC(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)o2)c(C)c1
InChIInChI=1S/C28H28N2O2S/c1-3-4-11-21-16-17-24(20(2)18-21)29-25(31)19-33-28-30-26(22-12-7-5-8-13-22)27(32-28)23-14-9-6-10-15-23/h5-10,12-18H,3-4,11,19H2,1-2H3,(H,29,31)
InChIKeyVZRVKHJXYLHJNP-UHFFFAOYSA-N
MW456.61 g/mol
LogP7.39
Rot. Bonds9

About N-(4-butyl-2-methylphenyl)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetamide

N-(4-butyl-2-methylphenyl)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetamide (PubChem CID 2727606) has the molecular formula C28H28N2O2S and a molecular weight of 456.61 g/mol. Its IUPAC name is N-(4-butyl-2-methylphenyl)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-butyl-2-methylphenyl)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetamide
PubChem CID2727606
Molecular FormulaC28H28N2O2S
Molecular Weight456.61 g/mol
Exact Mass456.19
IUPAC NameN-(4-butyl-2-methylphenyl)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetamide
SMILESCCCCc1ccc(NC(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)o2)c(C)c1
InChIInChI=1S/C28H28N2O2S/c1-3-4-11-21-16-17-24(20(2)18-21)29-25(31)19-33-28-30-26(22-12-7-5-8-13-22)27(32-28)23-14-9-6-10-15-23/h5-10,12-18H,3-4,11,19H2,1-2H3,(H,29,31)
InChIKeyVZRVKHJXYLHJNP-UHFFFAOYSA-N
XLogP7.39
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.61
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,3-dimethylphenyl)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetamide
CID 2268105
N-(3-chloro-2-methylphenyl)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetamide
CID 5024827
2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-N-(2-phenylsulfanylphenyl)acetamide
CID 4044762
N-(3-chlorophenyl)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetamide
CID 4240103
5-[[2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylic acid
CID 45468337
dimethyl 5-[[2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
CID 3953748
2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 5198981
2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetyl chloride
CID 54148093
N-(benzylcarbamoyl)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetamide
CID 2453469
2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 3947415
N-cyclopentyl-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetamide
CID 3964090
ethyl 4-[[2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]piperidine-1-carboxylate
CID 27954713

Frequently Asked Questions

What is the IUPAC name of N-(4-butyl-2-methylphenyl)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-butyl-2-methylphenyl)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetamide (CID 2727606) is N-(4-butyl-2-methylphenyl)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-butyl-2-methylphenyl)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-butyl-2-methylphenyl)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetamide is CCCCc1ccc(NC(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)o2)c(C)c1.
What is the InChIKey of N-(4-butyl-2-methylphenyl)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetamide?
The InChIKey is VZRVKHJXYLHJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O2S/c1-3-4-11-21-16-17-24(20(2)18-21)29-25(31)19-33-28-30-26(22-12-7-5-8-13-22)27(32-28)23-14-9-6-10-15-23/h5-10,12-18H,3-4,11,19H2,1-2H3,(H,29,31).
What are the key properties of N-(4-butyl-2-methylphenyl)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetamide?
N-(4-butyl-2-methylphenyl)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetamide has a molecular weight of 456.61 g/mol, XLogP of 7.39, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butyl-2-methylphenyl)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 2727606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).