(E)-1-(5-benzyl-1H-1,2,4-triazol-3-yl)-4-[(3S)-5-methyl-4-sulfanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]but-3-en-1-one

C23H22N4O2S — CID 167004909

IUPAC(E)-1-(5-benzyl-1H-1,2,4-triazol-3-yl)-4-[(3S)-5-methyl-4-sulfanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]but-3-en-1-one
SMILESCN1C(=S)[C@@H](/C=C/CC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccccc21
InChIInChI=1S/C23H22N4O2S/c1-27-18-11-5-6-13-20(18)29-15-17(23(27)30)10-7-12-19(28)22-24-21(25-26-22)14-16-8-3-2-4-9-16/h2-11,13,17H,12,14-15H2,1H3,(H,24,25,26)/b10-7+/t17-/m0/s1
InChIKeyZLDOGTBHFVYBDI-JEJOPICUSA-N
MW418.52 g/mol
LogP4.00
Rot. Bonds6

About (E)-1-(5-benzyl-1H-1,2,4-triazol-3-yl)-4-[(3S)-5-methyl-4-sulfanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]but-3-en-1-one

(E)-1-(5-benzyl-1H-1,2,4-triazol-3-yl)-4-[(3S)-5-methyl-4-sulfanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]but-3-en-1-one (PubChem CID 167004909) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is (E)-1-(5-benzyl-1H-1,2,4-triazol-3-yl)-4-[(3S)-5-methyl-4-sulfanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]but-3-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-benzyl-1H-1,2,4-triazol-3-yl)-4-[(3S)-5-methyl-4-sulfanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]but-3-en-1-one
PubChem CID167004909
Molecular FormulaC23H22N4O2S
Molecular Weight418.52 g/mol
Exact Mass418.15
IUPAC Name(E)-1-(5-benzyl-1H-1,2,4-triazol-3-yl)-4-[(3S)-5-methyl-4-sulfanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]but-3-en-1-one
SMILESCN1C(=S)[C@@H](/C=C/CC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccccc21
InChIInChI=1S/C23H22N4O2S/c1-27-18-11-5-6-13-20(18)29-15-17(23(27)30)10-7-12-19(28)22-24-21(25-26-22)14-16-8-3-2-4-9-16/h2-11,13,17H,12,14-15H2,1H3,(H,24,25,26)/b10-7+/t17-/m0/s1
InChIKeyZLDOGTBHFVYBDI-JEJOPICUSA-N
XLogP4.00
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (E)-1-(5-benzyl-1H-1,2,4-triazol-3-yl)-4-[(3S)-5-methyl-4-sulfanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]but-3-en-1-one with MolForge

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Related Compounds

5-benzyl-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide;methoxycyclopentane
CID 122456186
5-benzyl-N-[(3R)-1-methyl-2-sulfanylidene-3,4-dihydropyrido[2,3-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 164620672
5-benzyl-N-(8-cyclopropyl-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide
CID 118557479
5-benzyl-N-[(3S)-5-methyl-4-oxo-8-prop-1-en-2-yl-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 155678118
5-benzyl-N-[(4R)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide
CID 138548756
5-benzyl-N-[(3S)-7-(3-hydroxypropyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 146225875
ethene;5-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide
CID 166555354
5-benzyl-N-[(3S)-7-(4-hydroxybutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 146225850
5-benzyl-N-[(3S)-5-methyl-7-[3-(methylamino)prop-1-ynyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 166874254
5-benzyl-N-[7-(3-hydroxy-3-methylbutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 146226050
5-benzyl-N-[(3R)-5-methyl-4-oxo-7-[3-oxo-3-(quinolin-7-ylamino)propyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 153360108
5-benzyl-N-[8-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 146226070

Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-benzyl-1H-1,2,4-triazol-3-yl)-4-[(3S)-5-methyl-4-sulfanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]but-3-en-1-one?
The IUPAC name of (E)-1-(5-benzyl-1H-1,2,4-triazol-3-yl)-4-[(3S)-5-methyl-4-sulfanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]but-3-en-1-one (CID 167004909) is (E)-1-(5-benzyl-1H-1,2,4-triazol-3-yl)-4-[(3S)-5-methyl-4-sulfanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]but-3-en-1-one.
What is the SMILES notation for (E)-1-(5-benzyl-1H-1,2,4-triazol-3-yl)-4-[(3S)-5-methyl-4-sulfanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]but-3-en-1-one?
The canonical SMILES for (E)-1-(5-benzyl-1H-1,2,4-triazol-3-yl)-4-[(3S)-5-methyl-4-sulfanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]but-3-en-1-one is CN1C(=S)[C@@H](/C=C/CC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccccc21.
What is the InChIKey of (E)-1-(5-benzyl-1H-1,2,4-triazol-3-yl)-4-[(3S)-5-methyl-4-sulfanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]but-3-en-1-one?
The InChIKey is ZLDOGTBHFVYBDI-JEJOPICUSA-N. The full InChI is InChI=1S/C23H22N4O2S/c1-27-18-11-5-6-13-20(18)29-15-17(23(27)30)10-7-12-19(28)22-24-21(25-26-22)14-16-8-3-2-4-9-16/h2-11,13,17H,12,14-15H2,1H3,(H,24,25,26)/b10-7+/t17-/m0/s1.
What are the key properties of (E)-1-(5-benzyl-1H-1,2,4-triazol-3-yl)-4-[(3S)-5-methyl-4-sulfanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]but-3-en-1-one?
(E)-1-(5-benzyl-1H-1,2,4-triazol-3-yl)-4-[(3S)-5-methyl-4-sulfanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]but-3-en-1-one has a molecular weight of 418.52 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-benzyl-1H-1,2,4-triazol-3-yl)-4-[(3S)-5-methyl-4-sulfanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]but-3-en-1-one is sourced from PubChem (CID 167004909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).