2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-(4-phenylbutan-2-yl)acetamide

C24H28N2O3S — CID 20860046

IUPAC2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-(4-phenylbutan-2-yl)acetamide
SMILESCOc1ccc(-c2nc(CSCC(=O)NC(C)CCc3ccccc3)c(C)o2)cc1
InChIInChI=1S/C24H28N2O3S/c1-17(9-10-19-7-5-4-6-8-19)25-23(27)16-30-15-22-18(2)29-24(26-22)20-11-13-21(28-3)14-12-20/h4-8,11-14,17H,9-10,15-16H2,1-3H3,(H,25,27)
InChIKeyRVIUZUFXKUVKHW-UHFFFAOYSA-N
MW424.57 g/mol
LogP5.03
Rot. Bonds10

About 2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-(4-phenylbutan-2-yl)acetamide

2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-(4-phenylbutan-2-yl)acetamide (PubChem CID 20860046) has the molecular formula C24H28N2O3S and a molecular weight of 424.57 g/mol. Its IUPAC name is 2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-(4-phenylbutan-2-yl)acetamide.

Molecular Properties

Compound Name2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-(4-phenylbutan-2-yl)acetamide
PubChem CID20860046
Molecular FormulaC24H28N2O3S
Molecular Weight424.57 g/mol
Exact Mass424.18
IUPAC Name2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-(4-phenylbutan-2-yl)acetamide
SMILESCOc1ccc(-c2nc(CSCC(=O)NC(C)CCc3ccccc3)c(C)o2)cc1
InChIInChI=1S/C24H28N2O3S/c1-17(9-10-19-7-5-4-6-8-19)25-23(27)16-30-15-22-18(2)29-24(26-22)20-11-13-21(28-3)14-12-20/h4-8,11-14,17H,9-10,15-16H2,1-3H3,(H,25,27)
InChIKeyRVIUZUFXKUVKHW-UHFFFAOYSA-N
XLogP5.03
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.57
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(2-phenylethyl)acetamide
CID 20860212
ethenamine;2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-(2-pyridin-4-ylethyl)acetamide
CID 145086232
2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 4638991
2-benzylsulfanyl-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 40617650
N-[4-(4-methoxyphenyl)butan-2-yl]-2-(pyridin-2-ylmethylsulfanyl)acetamide
CID 51095218
2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[2-(4-methylphenyl)ethyl]acetamide
CID 20860061
N-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-2-(pyridin-4-ylmethylsulfanyl)acetamide
CID 94816754
N-butan-2-yl-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide
CID 20860291
N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide
CID 20860045
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 7901361
2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(2-phenylethyl)acetamide
CID 6619445
N-(4-methoxyphenyl)-5-[[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 92867948

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-(4-phenylbutan-2-yl)acetamide?
The IUPAC name of 2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-(4-phenylbutan-2-yl)acetamide (CID 20860046) is 2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-(4-phenylbutan-2-yl)acetamide.
What is the SMILES notation for 2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-(4-phenylbutan-2-yl)acetamide?
The canonical SMILES for 2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-(4-phenylbutan-2-yl)acetamide is COc1ccc(-c2nc(CSCC(=O)NC(C)CCc3ccccc3)c(C)o2)cc1.
What is the InChIKey of 2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-(4-phenylbutan-2-yl)acetamide?
The InChIKey is RVIUZUFXKUVKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3S/c1-17(9-10-19-7-5-4-6-8-19)25-23(27)16-30-15-22-18(2)29-24(26-22)20-11-13-21(28-3)14-12-20/h4-8,11-14,17H,9-10,15-16H2,1-3H3,(H,25,27).
What are the key properties of 2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-(4-phenylbutan-2-yl)acetamide?
2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-(4-phenylbutan-2-yl)acetamide has a molecular weight of 424.57 g/mol, XLogP of 5.03, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-(4-phenylbutan-2-yl)acetamide is sourced from PubChem (CID 20860046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).