2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(1R)-1,2-diphenylethyl]benzamide

C27H26N2O2S — CID 41193412

IUPAC2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(1R)-1,2-diphenylethyl]benzamide
SMILESCc1noc(C)c1CSc1ccccc1C(=O)N[C@H](Cc1ccccc1)c1ccccc1
InChIInChI=1S/C27H26N2O2S/c1-19-24(20(2)31-29-19)18-32-26-16-10-9-15-23(26)27(30)28-25(22-13-7-4-8-14-22)17-21-11-5-3-6-12-21/h3-16,25H,17-18H2,1-2H3,(H,28,30)/t25-/m1/s1
InChIKeyLZKMLLILMDOAMK-RUZDIDTESA-N
MW442.58 g/mol
LogP6.30
Rot. Bonds8

About 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(1R)-1,2-diphenylethyl]benzamide

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(1R)-1,2-diphenylethyl]benzamide (PubChem CID 41193412) has the molecular formula C27H26N2O2S and a molecular weight of 442.58 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(1R)-1,2-diphenylethyl]benzamide.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(1R)-1,2-diphenylethyl]benzamide
PubChem CID41193412
Molecular FormulaC27H26N2O2S
Molecular Weight442.58 g/mol
Exact Mass442.17
IUPAC Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(1R)-1,2-diphenylethyl]benzamide
SMILESCc1noc(C)c1CSc1ccccc1C(=O)N[C@H](Cc1ccccc1)c1ccccc1
InChIInChI=1S/C27H26N2O2S/c1-19-24(20(2)31-29-19)18-32-26-16-10-9-15-23(26)27(30)28-25(22-13-7-4-8-14-22)17-21-11-5-3-6-12-21/h3-16,25H,17-18H2,1-2H3,(H,28,30)/t25-/m1/s1
InChIKeyLZKMLLILMDOAMK-RUZDIDTESA-N
XLogP6.30
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.58
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(1R)-1,2-diphenylethyl]benzamide?
The IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(1R)-1,2-diphenylethyl]benzamide (CID 41193412) is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(1R)-1,2-diphenylethyl]benzamide.
What is the SMILES notation for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(1R)-1,2-diphenylethyl]benzamide?
The canonical SMILES for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(1R)-1,2-diphenylethyl]benzamide is Cc1noc(C)c1CSc1ccccc1C(=O)N[C@H](Cc1ccccc1)c1ccccc1.
What is the InChIKey of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(1R)-1,2-diphenylethyl]benzamide?
The InChIKey is LZKMLLILMDOAMK-RUZDIDTESA-N. The full InChI is InChI=1S/C27H26N2O2S/c1-19-24(20(2)31-29-19)18-32-26-16-10-9-15-23(26)27(30)28-25(22-13-7-4-8-14-22)17-21-11-5-3-6-12-21/h3-16,25H,17-18H2,1-2H3,(H,28,30)/t25-/m1/s1.
What are the key properties of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(1R)-1,2-diphenylethyl]benzamide?
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(1R)-1,2-diphenylethyl]benzamide has a molecular weight of 442.58 g/mol, XLogP of 6.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(1R)-1,2-diphenylethyl]benzamide is sourced from PubChem (CID 41193412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).