1-benzyl-4-[(1S)-1-phenyl-2-phenylsulfanylethyl]-1,4-diazepan-5-one

C26H28N2OS — CID 24767273

IUPAC1-benzyl-4-[(1S)-1-phenyl-2-phenylsulfanylethyl]-1,4-diazepan-5-one
SMILESO=C1CCN(Cc2ccccc2)CCN1[C@H](CSc1ccccc1)c1ccccc1
InChIInChI=1S/C26H28N2OS/c29-26-16-17-27(20-22-10-4-1-5-11-22)18-19-28(26)25(23-12-6-2-7-13-23)21-30-24-14-8-3-9-15-24/h1-15,25H,16-21H2/t25-/m1/s1
InChIKeyLHYOTEUXPODRMQ-RUZDIDTESA-N
MW416.59 g/mol
LogP5.25
Rot. Bonds7

About 1-benzyl-4-[(1S)-1-phenyl-2-phenylsulfanylethyl]-1,4-diazepan-5-one

1-benzyl-4-[(1S)-1-phenyl-2-phenylsulfanylethyl]-1,4-diazepan-5-one (PubChem CID 24767273) has the molecular formula C26H28N2OS and a molecular weight of 416.59 g/mol. Its IUPAC name is 1-benzyl-4-[(1S)-1-phenyl-2-phenylsulfanylethyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-benzyl-4-[(1S)-1-phenyl-2-phenylsulfanylethyl]-1,4-diazepan-5-one
PubChem CID24767273
Molecular FormulaC26H28N2OS
Molecular Weight416.59 g/mol
Exact Mass416.19
IUPAC Name1-benzyl-4-[(1S)-1-phenyl-2-phenylsulfanylethyl]-1,4-diazepan-5-one
SMILESO=C1CCN(Cc2ccccc2)CCN1[C@H](CSc1ccccc1)c1ccccc1
InChIInChI=1S/C26H28N2OS/c29-26-16-17-27(20-22-10-4-1-5-11-22)18-19-28(26)25(23-12-6-2-7-13-23)21-30-24-14-8-3-9-15-24/h1-15,25H,16-21H2/t25-/m1/s1
InChIKeyLHYOTEUXPODRMQ-RUZDIDTESA-N
XLogP5.25
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.59
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(1S)-1-phenyl-2-phenylsulfanylethyl]-1,4-diazepan-5-one?
The IUPAC name of 1-benzyl-4-[(1S)-1-phenyl-2-phenylsulfanylethyl]-1,4-diazepan-5-one (CID 24767273) is 1-benzyl-4-[(1S)-1-phenyl-2-phenylsulfanylethyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-benzyl-4-[(1S)-1-phenyl-2-phenylsulfanylethyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-benzyl-4-[(1S)-1-phenyl-2-phenylsulfanylethyl]-1,4-diazepan-5-one is O=C1CCN(Cc2ccccc2)CCN1[C@H](CSc1ccccc1)c1ccccc1.
What is the InChIKey of 1-benzyl-4-[(1S)-1-phenyl-2-phenylsulfanylethyl]-1,4-diazepan-5-one?
The InChIKey is LHYOTEUXPODRMQ-RUZDIDTESA-N. The full InChI is InChI=1S/C26H28N2OS/c29-26-16-17-27(20-22-10-4-1-5-11-22)18-19-28(26)25(23-12-6-2-7-13-23)21-30-24-14-8-3-9-15-24/h1-15,25H,16-21H2/t25-/m1/s1.
What are the key properties of 1-benzyl-4-[(1S)-1-phenyl-2-phenylsulfanylethyl]-1,4-diazepan-5-one?
1-benzyl-4-[(1S)-1-phenyl-2-phenylsulfanylethyl]-1,4-diazepan-5-one has a molecular weight of 416.59 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(1S)-1-phenyl-2-phenylsulfanylethyl]-1,4-diazepan-5-one is sourced from PubChem (CID 24767273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).