2-(2,3-difluorophenyl)-1-[4-(2-methylsulfanylacetyl)-1,4-diazepan-1-yl]ethanone

C16H20F2N2O2S — CID 137344531

IUPAC2-(2,3-difluorophenyl)-1-[4-(2-methylsulfanylacetyl)-1,4-diazepan-1-yl]ethanone
SMILESCSCC(=O)N1CCCN(C(=O)Cc2cccc(F)c2F)CC1
InChIInChI=1S/C16H20F2N2O2S/c1-23-11-15(22)20-7-3-6-19(8-9-20)14(21)10-12-4-2-5-13(17)16(12)18/h2,4-5H,3,6-11H2,1H3
InChIKeySBEYXTDXBOFSTJ-UHFFFAOYSA-N
MW342.41 g/mol
LogP1.93
Rot. Bonds4

About 2-(2,3-difluorophenyl)-1-[4-(2-methylsulfanylacetyl)-1,4-diazepan-1-yl]ethanone

2-(2,3-difluorophenyl)-1-[4-(2-methylsulfanylacetyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 137344531) has the molecular formula C16H20F2N2O2S and a molecular weight of 342.41 g/mol. Its IUPAC name is 2-(2,3-difluorophenyl)-1-[4-(2-methylsulfanylacetyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,3-difluorophenyl)-1-[4-(2-methylsulfanylacetyl)-1,4-diazepan-1-yl]ethanone
PubChem CID137344531
Molecular FormulaC16H20F2N2O2S
Molecular Weight342.41 g/mol
Exact Mass342.12
IUPAC Name2-(2,3-difluorophenyl)-1-[4-(2-methylsulfanylacetyl)-1,4-diazepan-1-yl]ethanone
SMILESCSCC(=O)N1CCCN(C(=O)Cc2cccc(F)c2F)CC1
InChIInChI=1S/C16H20F2N2O2S/c1-23-11-15(22)20-7-3-6-19(8-9-20)14(21)10-12-4-2-5-13(17)16(12)18/h2,4-5H,3,6-11H2,1H3
InChIKeySBEYXTDXBOFSTJ-UHFFFAOYSA-N
XLogP1.93
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,3-difluorophenyl)-1-piperazin-1-ylethanone;hydrochloride
CID 119402946
2-(2,3-difluorophenyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)ethanone
CID 115874892
1-[2-(2,3-difluorophenyl)acetyl]-4-hydroxypiperidine-4-carboxylic acid
CID 120528129
1-(azetidin-1-yl)-2-methylsulfanylethanone
CID 128928827
1-[4-[2-(2-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-phenylethanone
CID 110798668
(3S)-1-[2-(2,3-difluorophenyl)acetyl]piperidine-3-carboxylic acid
CID 81126045
5-[4-[2-(2,3-difluorophenyl)acetyl]piperazin-1-yl]-2-methylpyridazin-3-one
CID 91778169
(5S)-7-[(2,3-difluorophenyl)methyl]-2-(2-methylsulfanylacetyl)-2,7-diazaspiro[4.5]decan-6-one
CID 25454216
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2,3-difluorophenyl)ethanone
CID 81469146
N-tert-butyl-4-[2-(2-fluorophenyl)acetyl]-1,4-diazepane-1-carboxamide
CID 110811839
1-[4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)acetyl]-1,4-diazepan-1-yl]-2-(2-fluorophenyl)ethanone
CID 110809731
2-[(2,3-difluorophenyl)methylsulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 78820307

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-difluorophenyl)-1-[4-(2-methylsulfanylacetyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(2,3-difluorophenyl)-1-[4-(2-methylsulfanylacetyl)-1,4-diazepan-1-yl]ethanone (CID 137344531) is 2-(2,3-difluorophenyl)-1-[4-(2-methylsulfanylacetyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(2,3-difluorophenyl)-1-[4-(2-methylsulfanylacetyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(2,3-difluorophenyl)-1-[4-(2-methylsulfanylacetyl)-1,4-diazepan-1-yl]ethanone is CSCC(=O)N1CCCN(C(=O)Cc2cccc(F)c2F)CC1.
What is the InChIKey of 2-(2,3-difluorophenyl)-1-[4-(2-methylsulfanylacetyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is SBEYXTDXBOFSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N2O2S/c1-23-11-15(22)20-7-3-6-19(8-9-20)14(21)10-12-4-2-5-13(17)16(12)18/h2,4-5H,3,6-11H2,1H3.
What are the key properties of 2-(2,3-difluorophenyl)-1-[4-(2-methylsulfanylacetyl)-1,4-diazepan-1-yl]ethanone?
2-(2,3-difluorophenyl)-1-[4-(2-methylsulfanylacetyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 342.41 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-difluorophenyl)-1-[4-(2-methylsulfanylacetyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 137344531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).