2-(2-methyl-1,4-oxazepan-4-yl)-1-(4-methylsulfanylphenyl)ethanone

C15H21NO2S — CID 62974882

IUPAC2-(2-methyl-1,4-oxazepan-4-yl)-1-(4-methylsulfanylphenyl)ethanone
SMILESCSc1ccc(C(=O)CN2CCCOC(C)C2)cc1
InChIInChI=1S/C15H21NO2S/c1-12-10-16(8-3-9-18-12)11-15(17)13-4-6-14(19-2)7-5-13/h4-7,12H,3,8-11H2,1-2H3
InChIKeyGICVTFRZDZDELY-UHFFFAOYSA-N
MW279.41 g/mol
LogP2.70
Rot. Bonds4

About 2-(2-methyl-1,4-oxazepan-4-yl)-1-(4-methylsulfanylphenyl)ethanone

2-(2-methyl-1,4-oxazepan-4-yl)-1-(4-methylsulfanylphenyl)ethanone (PubChem CID 62974882) has the molecular formula C15H21NO2S and a molecular weight of 279.41 g/mol. Its IUPAC name is 2-(2-methyl-1,4-oxazepan-4-yl)-1-(4-methylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name2-(2-methyl-1,4-oxazepan-4-yl)-1-(4-methylsulfanylphenyl)ethanone
PubChem CID62974882
Molecular FormulaC15H21NO2S
Molecular Weight279.41 g/mol
Exact Mass279.13
IUPAC Name2-(2-methyl-1,4-oxazepan-4-yl)-1-(4-methylsulfanylphenyl)ethanone
SMILESCSc1ccc(C(=O)CN2CCCOC(C)C2)cc1
InChIInChI=1S/C15H21NO2S/c1-12-10-16(8-3-9-18-12)11-15(17)13-4-6-14(19-2)7-5-13/h4-7,12H,3,8-11H2,1-2H3
InChIKeyGICVTFRZDZDELY-UHFFFAOYSA-N
XLogP2.70
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromophenyl)-2-[(2S)-2-methylmorpholin-4-yl]ethanone
CID 92858348
1-(2,6-difluorophenyl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanone
CID 55153158
1-(3-fluoro-4-methoxyphenyl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanone
CID 62972902
2-(3-ethyl-4-methylpiperazin-1-yl)-1-(4-methylsulfanylphenyl)ethanone
CID 63633578
3-(2-methyl-1,4-oxazepan-4-yl)-1-(4-methylphenyl)propan-1-one
CID 62972993
2-(3-methoxy-4-methylpiperidin-1-yl)-1-(4-methylsulfanylphenyl)ethanone
CID 102960399
2-(4-ethylpiperazin-1-yl)-1-(4-methylsulfanylphenyl)ethanone
CID 43227541
1-(4-bromophenyl)-3-(2-methyl-1,4-oxazepan-4-yl)propan-1-one
CID 55140173
2-(3-methoxy-3-methylpiperidin-1-yl)-1-(4-methylsulfanylphenyl)ethanone
CID 107393652
1-(1-benzofuran-2-yl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanone
CID 62974685
4-(2-methyl-1,4-oxazepan-4-yl)-1-phenylbutan-1-one
CID 55153161
2-(1,3-dihydroisoindol-2-yl)-1-(4-methylsulfanylphenyl)ethanone
CID 62206768

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1,4-oxazepan-4-yl)-1-(4-methylsulfanylphenyl)ethanone?
The IUPAC name of 2-(2-methyl-1,4-oxazepan-4-yl)-1-(4-methylsulfanylphenyl)ethanone (CID 62974882) is 2-(2-methyl-1,4-oxazepan-4-yl)-1-(4-methylsulfanylphenyl)ethanone.
What is the SMILES notation for 2-(2-methyl-1,4-oxazepan-4-yl)-1-(4-methylsulfanylphenyl)ethanone?
The canonical SMILES for 2-(2-methyl-1,4-oxazepan-4-yl)-1-(4-methylsulfanylphenyl)ethanone is CSc1ccc(C(=O)CN2CCCOC(C)C2)cc1.
What is the InChIKey of 2-(2-methyl-1,4-oxazepan-4-yl)-1-(4-methylsulfanylphenyl)ethanone?
The InChIKey is GICVTFRZDZDELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-12-10-16(8-3-9-18-12)11-15(17)13-4-6-14(19-2)7-5-13/h4-7,12H,3,8-11H2,1-2H3.
What are the key properties of 2-(2-methyl-1,4-oxazepan-4-yl)-1-(4-methylsulfanylphenyl)ethanone?
2-(2-methyl-1,4-oxazepan-4-yl)-1-(4-methylsulfanylphenyl)ethanone has a molecular weight of 279.41 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1,4-oxazepan-4-yl)-1-(4-methylsulfanylphenyl)ethanone is sourced from PubChem (CID 62974882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).