1-(2-benzylsulfanylacetyl)-1,4-diazepan-5-one

C14H18N2O2S — CID 55154739

IUPAC1-(2-benzylsulfanylacetyl)-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)CSCc2ccccc2)CCN1
InChIInChI=1S/C14H18N2O2S/c17-13-6-8-16(9-7-15-13)14(18)11-19-10-12-4-2-1-3-5-12/h1-5H,6-11H2,(H,15,17)
InChIKeyWMJDXJGMZUAABZ-UHFFFAOYSA-N
MW278.38 g/mol
LogP1.27
Rot. Bonds4

About 1-(2-benzylsulfanylacetyl)-1,4-diazepan-5-one

1-(2-benzylsulfanylacetyl)-1,4-diazepan-5-one (PubChem CID 55154739) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 1-(2-benzylsulfanylacetyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(2-benzylsulfanylacetyl)-1,4-diazepan-5-one
PubChem CID55154739
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name1-(2-benzylsulfanylacetyl)-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)CSCc2ccccc2)CCN1
InChIInChI=1S/C14H18N2O2S/c17-13-6-8-16(9-7-15-13)14(18)11-19-10-12-4-2-1-3-5-12/h1-5H,6-11H2,(H,15,17)
InChIKeyWMJDXJGMZUAABZ-UHFFFAOYSA-N
XLogP1.27
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(4-phenylphenyl)acetyl]-1,4-diazepan-5-one
CID 71943621
4-(2-benzylsulfanylacetyl)piperazine-2,6-dione
CID 66082954
1-[2-(2-fluorophenyl)sulfanylacetyl]-1,4-diazepan-5-one
CID 62045555
1-(2-anilinoacetyl)-1,4-diazepan-5-one
CID 63004979
4-[2-[(3-methylphenyl)methylsulfanyl]acetyl]piperazin-2-one
CID 31095104
2-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethyl]sulfanylacetonitrile
CID 62045396
1-[(2S)-2-amino-3-phenylpropanoyl]-1,4-diazepan-5-one
CID 78919913
5-(4-phenylbutanoyl)-1,5-diazacycloundecan-2-one
CID 110201364
1-[3-(benzenesulfonyl)propanoyl]-1,4-diazepan-5-one
CID 62045405
(3R)-3-benzyl-1-methyl-3-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethyl]indol-2-one
CID 95402504
2-benzylsulfanyl-1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26570877
2-[3-oxo-3-(5-oxo-1,4-diazepan-1-yl)propyl]isoindole-1,3-dione
CID 110727933

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylsulfanylacetyl)-1,4-diazepan-5-one?
The IUPAC name of 1-(2-benzylsulfanylacetyl)-1,4-diazepan-5-one (CID 55154739) is 1-(2-benzylsulfanylacetyl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(2-benzylsulfanylacetyl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(2-benzylsulfanylacetyl)-1,4-diazepan-5-one is O=C1CCN(C(=O)CSCc2ccccc2)CCN1.
What is the InChIKey of 1-(2-benzylsulfanylacetyl)-1,4-diazepan-5-one?
The InChIKey is WMJDXJGMZUAABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c17-13-6-8-16(9-7-15-13)14(18)11-19-10-12-4-2-1-3-5-12/h1-5H,6-11H2,(H,15,17).
What are the key properties of 1-(2-benzylsulfanylacetyl)-1,4-diazepan-5-one?
1-(2-benzylsulfanylacetyl)-1,4-diazepan-5-one has a molecular weight of 278.38 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylsulfanylacetyl)-1,4-diazepan-5-one is sourced from PubChem (CID 55154739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).