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

C14H20N2OS — CID 24761289

IUPAC1-methyl-4-(2-phenylsulfanylethyl)-1,4-diazepan-5-one
SMILESCN1CCC(=O)N(CCSc2ccccc2)CC1
InChIInChI=1S/C14H20N2OS/c1-15-8-7-14(17)16(10-9-15)11-12-18-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3
InChIKeyJEVFRXRSSFHFRL-UHFFFAOYSA-N
MW264.39 g/mol
LogP1.94
Rot. Bonds4

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

1-methyl-4-(2-phenylsulfanylethyl)-1,4-diazepan-5-one (PubChem CID 24761289) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is 1-methyl-4-(2-phenylsulfanylethyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-methyl-4-(2-phenylsulfanylethyl)-1,4-diazepan-5-one
PubChem CID24761289
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name1-methyl-4-(2-phenylsulfanylethyl)-1,4-diazepan-5-one
SMILESCN1CCC(=O)N(CCSc2ccccc2)CC1
InChIInChI=1S/C14H20N2OS/c1-15-8-7-14(17)16(10-9-15)11-12-18-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3
InChIKeyJEVFRXRSSFHFRL-UHFFFAOYSA-N
XLogP1.94
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(2-phenylsulfanylethyl)-1,4-diazepan-5-one?
The IUPAC name of 1-methyl-4-(2-phenylsulfanylethyl)-1,4-diazepan-5-one (CID 24761289) is 1-methyl-4-(2-phenylsulfanylethyl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-methyl-4-(2-phenylsulfanylethyl)-1,4-diazepan-5-one?
The canonical SMILES for 1-methyl-4-(2-phenylsulfanylethyl)-1,4-diazepan-5-one is CN1CCC(=O)N(CCSc2ccccc2)CC1.
What is the InChIKey of 1-methyl-4-(2-phenylsulfanylethyl)-1,4-diazepan-5-one?
The InChIKey is JEVFRXRSSFHFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-15-8-7-14(17)16(10-9-15)11-12-18-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3.
What are the key properties of 1-methyl-4-(2-phenylsulfanylethyl)-1,4-diazepan-5-one?
1-methyl-4-(2-phenylsulfanylethyl)-1,4-diazepan-5-one has a molecular weight of 264.39 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(2-phenylsulfanylethyl)-1,4-diazepan-5-one is sourced from PubChem (CID 24761289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).