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

C20H24N2OS — CID 24761273

IUPAC1-methyl-4-[(1S)-1-phenyl-2-phenylsulfanylethyl]-1,4-diazepan-5-one
SMILESCN1CCC(=O)N([C@H](CSc2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C20H24N2OS/c1-21-13-12-20(23)22(15-14-21)19(17-8-4-2-5-9-17)16-24-18-10-6-3-7-11-18/h2-11,19H,12-16H2,1H3/t19-/m1/s1
InChIKeyMMBVRZOCPGIYRT-LJQANCHMSA-N
MW340.49 g/mol
LogP3.68
Rot. Bonds5

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

1-methyl-4-[(1S)-1-phenyl-2-phenylsulfanylethyl]-1,4-diazepan-5-one (PubChem CID 24761273) has the molecular formula C20H24N2OS and a molecular weight of 340.49 g/mol. Its IUPAC name is 1-methyl-4-[(1S)-1-phenyl-2-phenylsulfanylethyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-methyl-4-[(1S)-1-phenyl-2-phenylsulfanylethyl]-1,4-diazepan-5-one
PubChem CID24761273
Molecular FormulaC20H24N2OS
Molecular Weight340.49 g/mol
Exact Mass340.16
IUPAC Name1-methyl-4-[(1S)-1-phenyl-2-phenylsulfanylethyl]-1,4-diazepan-5-one
SMILESCN1CCC(=O)N([C@H](CSc2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C20H24N2OS/c1-21-13-12-20(23)22(15-14-21)19(17-8-4-2-5-9-17)16-24-18-10-6-3-7-11-18/h2-11,19H,12-16H2,1H3/t19-/m1/s1
InChIKeyMMBVRZOCPGIYRT-LJQANCHMSA-N
XLogP3.68
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(1S)-1-phenyl-2-phenylsulfanylethyl]-1,4-diazepan-5-one?
The IUPAC name of 1-methyl-4-[(1S)-1-phenyl-2-phenylsulfanylethyl]-1,4-diazepan-5-one (CID 24761273) is 1-methyl-4-[(1S)-1-phenyl-2-phenylsulfanylethyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-methyl-4-[(1S)-1-phenyl-2-phenylsulfanylethyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-methyl-4-[(1S)-1-phenyl-2-phenylsulfanylethyl]-1,4-diazepan-5-one is CN1CCC(=O)N([C@H](CSc2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-methyl-4-[(1S)-1-phenyl-2-phenylsulfanylethyl]-1,4-diazepan-5-one?
The InChIKey is MMBVRZOCPGIYRT-LJQANCHMSA-N. The full InChI is InChI=1S/C20H24N2OS/c1-21-13-12-20(23)22(15-14-21)19(17-8-4-2-5-9-17)16-24-18-10-6-3-7-11-18/h2-11,19H,12-16H2,1H3/t19-/m1/s1.
What are the key properties of 1-methyl-4-[(1S)-1-phenyl-2-phenylsulfanylethyl]-1,4-diazepan-5-one?
1-methyl-4-[(1S)-1-phenyl-2-phenylsulfanylethyl]-1,4-diazepan-5-one has a molecular weight of 340.49 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(1S)-1-phenyl-2-phenylsulfanylethyl]-1,4-diazepan-5-one is sourced from PubChem (CID 24761273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).