2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-[4-[(3,5-dimethylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide

C26H25N3O4S — CID 46300487

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-[4-[(3,5-dimethylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)CSc2nc3ccccc3o2)ccc1OCc1cc(C)cc(C)c1
InChIInChI=1S/C26H25N3O4S/c1-17-10-18(2)12-20(11-17)15-32-23-9-8-19(13-24(23)31-3)14-27-29-25(30)16-34-26-28-21-6-4-5-7-22(21)33-26/h4-14H,15-16H2,1-3H3,(H,29,30)/b27-14+
InChIKeyNBXCATAUNCUYSU-MZJWZYIUSA-N
MW475.57 g/mol
LogP5.27
Rot. Bonds9

About 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-[4-[(3,5-dimethylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide

2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-[4-[(3,5-dimethylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide (PubChem CID 46300487) has the molecular formula C26H25N3O4S and a molecular weight of 475.57 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-[4-[(3,5-dimethylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-[4-[(3,5-dimethylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
PubChem CID46300487
Molecular FormulaC26H25N3O4S
Molecular Weight475.57 g/mol
Exact Mass475.16
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-[4-[(3,5-dimethylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)CSc2nc3ccccc3o2)ccc1OCc1cc(C)cc(C)c1
InChIInChI=1S/C26H25N3O4S/c1-17-10-18(2)12-20(11-17)15-32-23-9-8-19(13-24(23)31-3)14-27-29-25(30)16-34-26-28-21-6-4-5-7-22(21)33-26/h4-14H,15-16H2,1-3H3,(H,29,30)/b27-14+
InChIKeyNBXCATAUNCUYSU-MZJWZYIUSA-N
XLogP5.27
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.57
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
CID 46300478
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 39757047
[4-[[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate
CID 1001796
N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(4-methylphenyl)sulfanylacetamide
CID 6876830
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 5450407
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-(4-chlorophenyl)methylideneamino]acetamide
CID 5408332
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(3-phenoxyphenyl)methylideneamino]acetamide
CID 1426884
N-[(3,4-dimethoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide
CID 1130729
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(2-methylphenyl)methylideneamino]acetamide
CID 935297
2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 3362860
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4,5-dimethoxy-2-methylphenyl)acetamide
CID 26876968
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 92884099

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-[4-[(3,5-dimethylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-[4-[(3,5-dimethylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide (CID 46300487) is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-[4-[(3,5-dimethylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-[4-[(3,5-dimethylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-[4-[(3,5-dimethylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide is COc1cc(/C=N/NC(=O)CSc2nc3ccccc3o2)ccc1OCc1cc(C)cc(C)c1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-[4-[(3,5-dimethylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide?
The InChIKey is NBXCATAUNCUYSU-MZJWZYIUSA-N. The full InChI is InChI=1S/C26H25N3O4S/c1-17-10-18(2)12-20(11-17)15-32-23-9-8-19(13-24(23)31-3)14-27-29-25(30)16-34-26-28-21-6-4-5-7-22(21)33-26/h4-14H,15-16H2,1-3H3,(H,29,30)/b27-14+.
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-[4-[(3,5-dimethylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide?
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-[4-[(3,5-dimethylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide has a molecular weight of 475.57 g/mol, XLogP of 5.27, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-[4-[(3,5-dimethylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide is sourced from PubChem (CID 46300487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).