1-benzyl-4-(2-phenylsulfanylethyl)-1,4-diazepan-5-one

C20H24N2OS — CID 24767053

IUPAC1-benzyl-4-(2-phenylsulfanylethyl)-1,4-diazepan-5-one
SMILESO=C1CCN(Cc2ccccc2)CCN1CCSc1ccccc1
InChIInChI=1S/C20H24N2OS/c23-20-11-12-21(17-18-7-3-1-4-8-18)13-14-22(20)15-16-24-19-9-5-2-6-10-19/h1-10H,11-17H2
InChIKeyFEWYWKVEFSDHAL-UHFFFAOYSA-N
MW340.49 g/mol
LogP3.51
Rot. Bonds6

About 1-benzyl-4-(2-phenylsulfanylethyl)-1,4-diazepan-5-one

1-benzyl-4-(2-phenylsulfanylethyl)-1,4-diazepan-5-one (PubChem CID 24767053) has the molecular formula C20H24N2OS and a molecular weight of 340.49 g/mol. Its IUPAC name is 1-benzyl-4-(2-phenylsulfanylethyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-benzyl-4-(2-phenylsulfanylethyl)-1,4-diazepan-5-one
PubChem CID24767053
Molecular FormulaC20H24N2OS
Molecular Weight340.49 g/mol
Exact Mass340.16
IUPAC Name1-benzyl-4-(2-phenylsulfanylethyl)-1,4-diazepan-5-one
SMILESO=C1CCN(Cc2ccccc2)CCN1CCSc1ccccc1
InChIInChI=1S/C20H24N2OS/c23-20-11-12-21(17-18-7-3-1-4-8-18)13-14-22(20)15-16-24-19-9-5-2-6-10-19/h1-10H,11-17H2
InChIKeyFEWYWKVEFSDHAL-UHFFFAOYSA-N
XLogP3.51
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(2-phenylsulfanylethyl)-1,4-diazepan-5-one?
The IUPAC name of 1-benzyl-4-(2-phenylsulfanylethyl)-1,4-diazepan-5-one (CID 24767053) is 1-benzyl-4-(2-phenylsulfanylethyl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-benzyl-4-(2-phenylsulfanylethyl)-1,4-diazepan-5-one?
The canonical SMILES for 1-benzyl-4-(2-phenylsulfanylethyl)-1,4-diazepan-5-one is O=C1CCN(Cc2ccccc2)CCN1CCSc1ccccc1.
What is the InChIKey of 1-benzyl-4-(2-phenylsulfanylethyl)-1,4-diazepan-5-one?
The InChIKey is FEWYWKVEFSDHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2OS/c23-20-11-12-21(17-18-7-3-1-4-8-18)13-14-22(20)15-16-24-19-9-5-2-6-10-19/h1-10H,11-17H2.
What are the key properties of 1-benzyl-4-(2-phenylsulfanylethyl)-1,4-diazepan-5-one?
1-benzyl-4-(2-phenylsulfanylethyl)-1,4-diazepan-5-one has a molecular weight of 340.49 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(2-phenylsulfanylethyl)-1,4-diazepan-5-one is sourced from PubChem (CID 24767053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).