N-(4-benzo[f][1,3]benzoxazol-2-ylphenyl)-2-(4-methylphenyl)sulfanylacetamide

C26H20N2O2S — CID 17296581

IUPACN-(4-benzo[f][1,3]benzoxazol-2-ylphenyl)-2-(4-methylphenyl)sulfanylacetamide
SMILESCc1ccc(SCC(=O)Nc2ccc(-c3nc4cc5ccccc5cc4o3)cc2)cc1
InChIInChI=1S/C26H20N2O2S/c1-17-6-12-22(13-7-17)31-16-25(29)27-21-10-8-18(9-11-21)26-28-23-14-19-4-2-3-5-20(19)15-24(23)30-26/h2-15H,16H2,1H3,(H,27,29)
InChIKeyGTURSMCTEPMGCV-UHFFFAOYSA-N
MW424.53 g/mol
LogP6.69
Rot. Bonds5

About N-(4-benzo[f][1,3]benzoxazol-2-ylphenyl)-2-(4-methylphenyl)sulfanylacetamide

N-(4-benzo[f][1,3]benzoxazol-2-ylphenyl)-2-(4-methylphenyl)sulfanylacetamide (PubChem CID 17296581) has the molecular formula C26H20N2O2S and a molecular weight of 424.53 g/mol. Its IUPAC name is N-(4-benzo[f][1,3]benzoxazol-2-ylphenyl)-2-(4-methylphenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-(4-benzo[f][1,3]benzoxazol-2-ylphenyl)-2-(4-methylphenyl)sulfanylacetamide
PubChem CID17296581
Molecular FormulaC26H20N2O2S
Molecular Weight424.53 g/mol
Exact Mass424.12
IUPAC NameN-(4-benzo[f][1,3]benzoxazol-2-ylphenyl)-2-(4-methylphenyl)sulfanylacetamide
SMILESCc1ccc(SCC(=O)Nc2ccc(-c3nc4cc5ccccc5cc4o3)cc2)cc1
InChIInChI=1S/C26H20N2O2S/c1-17-6-12-22(13-7-17)31-16-25(29)27-21-10-8-18(9-11-21)26-28-23-14-19-4-2-3-5-20(19)15-24(23)30-26/h2-15H,16H2,1H3,(H,27,29)
InChIKeyGTURSMCTEPMGCV-UHFFFAOYSA-N
XLogP6.69
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.53
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-benzo[f][1,3]benzoxazol-2-ylphenyl)-2-(4-methylphenyl)sulfanylacetamide?
The IUPAC name of N-(4-benzo[f][1,3]benzoxazol-2-ylphenyl)-2-(4-methylphenyl)sulfanylacetamide (CID 17296581) is N-(4-benzo[f][1,3]benzoxazol-2-ylphenyl)-2-(4-methylphenyl)sulfanylacetamide.
What is the SMILES notation for N-(4-benzo[f][1,3]benzoxazol-2-ylphenyl)-2-(4-methylphenyl)sulfanylacetamide?
The canonical SMILES for N-(4-benzo[f][1,3]benzoxazol-2-ylphenyl)-2-(4-methylphenyl)sulfanylacetamide is Cc1ccc(SCC(=O)Nc2ccc(-c3nc4cc5ccccc5cc4o3)cc2)cc1.
What is the InChIKey of N-(4-benzo[f][1,3]benzoxazol-2-ylphenyl)-2-(4-methylphenyl)sulfanylacetamide?
The InChIKey is GTURSMCTEPMGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O2S/c1-17-6-12-22(13-7-17)31-16-25(29)27-21-10-8-18(9-11-21)26-28-23-14-19-4-2-3-5-20(19)15-24(23)30-26/h2-15H,16H2,1H3,(H,27,29).
What are the key properties of N-(4-benzo[f][1,3]benzoxazol-2-ylphenyl)-2-(4-methylphenyl)sulfanylacetamide?
N-(4-benzo[f][1,3]benzoxazol-2-ylphenyl)-2-(4-methylphenyl)sulfanylacetamide has a molecular weight of 424.53 g/mol, XLogP of 6.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-benzo[f][1,3]benzoxazol-2-ylphenyl)-2-(4-methylphenyl)sulfanylacetamide is sourced from PubChem (CID 17296581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).