4-tert-butyl-N-[(E)-1-[4-[(2-thiophen-2-ylacetyl)amino]phenyl]ethylideneamino]benzamide

C25H27N3O2S — CID 171487052

IUPAC4-tert-butyl-N-[(E)-1-[4-[(2-thiophen-2-ylacetyl)amino]phenyl]ethylideneamino]benzamide
SMILESC/C(=N\NC(=O)c1ccc(C(C)(C)C)cc1)c1ccc(NC(=O)Cc2cccs2)cc1
InChIInChI=1S/C25H27N3O2S/c1-17(27-28-24(30)19-7-11-20(12-8-19)25(2,3)4)18-9-13-21(14-10-18)26-23(29)16-22-6-5-15-31-22/h5-15H,16H2,1-4H3,(H,26,29)(H,28,30)/b27-17+
InChIKeyRNQZQVWFSGZRJS-WPWMEQJKSA-N
MW433.58 g/mol
LogP5.38
Rot. Bonds6

About 4-tert-butyl-N-[(E)-1-[4-[(2-thiophen-2-ylacetyl)amino]phenyl]ethylideneamino]benzamide

4-tert-butyl-N-[(E)-1-[4-[(2-thiophen-2-ylacetyl)amino]phenyl]ethylideneamino]benzamide (PubChem CID 171487052) has the molecular formula C25H27N3O2S and a molecular weight of 433.58 g/mol. Its IUPAC name is 4-tert-butyl-N-[(E)-1-[4-[(2-thiophen-2-ylacetyl)amino]phenyl]ethylideneamino]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(E)-1-[4-[(2-thiophen-2-ylacetyl)amino]phenyl]ethylideneamino]benzamide
PubChem CID171487052
Molecular FormulaC25H27N3O2S
Molecular Weight433.58 g/mol
Exact Mass433.18
IUPAC Name4-tert-butyl-N-[(E)-1-[4-[(2-thiophen-2-ylacetyl)amino]phenyl]ethylideneamino]benzamide
SMILESC/C(=N\NC(=O)c1ccc(C(C)(C)C)cc1)c1ccc(NC(=O)Cc2cccs2)cc1
InChIInChI=1S/C25H27N3O2S/c1-17(27-28-24(30)19-7-11-20(12-8-19)25(2,3)4)18-9-13-21(14-10-18)26-23(29)16-22-6-5-15-31-22/h5-15H,16H2,1-4H3,(H,26,29)(H,28,30)/b27-17+
InChIKeyRNQZQVWFSGZRJS-WPWMEQJKSA-N
XLogP5.38
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.58
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(E)-1-[4-[(2-thiophen-2-ylacetyl)amino]phenyl]ethylideneamino]benzamide?
The IUPAC name of 4-tert-butyl-N-[(E)-1-[4-[(2-thiophen-2-ylacetyl)amino]phenyl]ethylideneamino]benzamide (CID 171487052) is 4-tert-butyl-N-[(E)-1-[4-[(2-thiophen-2-ylacetyl)amino]phenyl]ethylideneamino]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[(E)-1-[4-[(2-thiophen-2-ylacetyl)amino]phenyl]ethylideneamino]benzamide?
The canonical SMILES for 4-tert-butyl-N-[(E)-1-[4-[(2-thiophen-2-ylacetyl)amino]phenyl]ethylideneamino]benzamide is C/C(=N\NC(=O)c1ccc(C(C)(C)C)cc1)c1ccc(NC(=O)Cc2cccs2)cc1.
What is the InChIKey of 4-tert-butyl-N-[(E)-1-[4-[(2-thiophen-2-ylacetyl)amino]phenyl]ethylideneamino]benzamide?
The InChIKey is RNQZQVWFSGZRJS-WPWMEQJKSA-N. The full InChI is InChI=1S/C25H27N3O2S/c1-17(27-28-24(30)19-7-11-20(12-8-19)25(2,3)4)18-9-13-21(14-10-18)26-23(29)16-22-6-5-15-31-22/h5-15H,16H2,1-4H3,(H,26,29)(H,28,30)/b27-17+.
What are the key properties of 4-tert-butyl-N-[(E)-1-[4-[(2-thiophen-2-ylacetyl)amino]phenyl]ethylideneamino]benzamide?
4-tert-butyl-N-[(E)-1-[4-[(2-thiophen-2-ylacetyl)amino]phenyl]ethylideneamino]benzamide has a molecular weight of 433.58 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(E)-1-[4-[(2-thiophen-2-ylacetyl)amino]phenyl]ethylideneamino]benzamide is sourced from PubChem (CID 171487052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).