1-(2-piperidin-1-ylethoxy)-6H-benzo[b][1]benzothiepin-5-one

C21H23NO2S — CID 1049240

IUPAC1-(2-piperidin-1-ylethoxy)-6H-benzo[b][1]benzothiepin-5-one
SMILESO=C1Cc2ccccc2Sc2c(OCCN3CCCCC3)cccc21
InChIInChI=1S/C21H23NO2S/c23-18-15-16-7-2-3-10-20(16)25-21-17(18)8-6-9-19(21)24-14-13-22-11-4-1-5-12-22/h2-3,6-10H,1,4-5,11-15H2
InChIKeyKQKIJSXRQLKDCH-UHFFFAOYSA-N
MW353.49 g/mol
LogP4.44
Rot. Bonds4

About 1-(2-piperidin-1-ylethoxy)-6H-benzo[b][1]benzothiepin-5-one

1-(2-piperidin-1-ylethoxy)-6H-benzo[b][1]benzothiepin-5-one (PubChem CID 1049240) has the molecular formula C21H23NO2S and a molecular weight of 353.49 g/mol. Its IUPAC name is 1-(2-piperidin-1-ylethoxy)-6H-benzo[b][1]benzothiepin-5-one.

Molecular Properties

Compound Name1-(2-piperidin-1-ylethoxy)-6H-benzo[b][1]benzothiepin-5-one
PubChem CID1049240
Molecular FormulaC21H23NO2S
Molecular Weight353.49 g/mol
Exact Mass353.14
IUPAC Name1-(2-piperidin-1-ylethoxy)-6H-benzo[b][1]benzothiepin-5-one
SMILESO=C1Cc2ccccc2Sc2c(OCCN3CCCCC3)cccc21
InChIInChI=1S/C21H23NO2S/c23-18-15-16-7-2-3-10-20(16)25-21-17(18)8-6-9-19(21)24-14-13-22-11-4-1-5-12-22/h2-3,6-10H,1,4-5,11-15H2
InChIKeyKQKIJSXRQLKDCH-UHFFFAOYSA-N
XLogP4.44
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-piperidin-1-ylethoxy)-6H-benzo[b][1]benzothiepin-5-one;hydrate;hydrochloride
CID 15945806
1-[3-(dimethylamino)propoxy]-6H-benzo[b][1]benzothiepin-5-one;hydrochloride
CID 3079507
1-[3-(methylamino)propoxy]-6H-benzo[b][1]benzothiepin-5-one;oxalic acid;hydrate
CID 14415808
1,5-bis(2-pyrrolidin-1-ylethoxy)fluoren-9-one
CID 70189484
1-[2-(3,4-dihydro-2H-thiochromen-8-yloxy)ethyl]piperidine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 159562497
2-[2-(azocan-1-yl)ethoxy]aniline
CID 43174279
1-[2-(2-methoxyphenoxy)ethyl]piperidine
CID 867242
1,2-bis[2-[2-(azocan-1-yl)ethoxy]phenyl]ethane-1,2-dione
CID 21486308
1-[2-[2-(furan-2-yl)phenoxy]ethyl]piperidine
CID 168525389
1-[2-(2-methylphenoxy)ethyl]azepane;hydrochloride
CID 71576016
1-[2-(2-propan-2-ylphenoxy)ethyl]piperidine
CID 58154732
3-(2-pyrrolidin-1-ylethoxy)-1H-pyridin-2-one
CID 82056047

Frequently Asked Questions

What is the IUPAC name of 1-(2-piperidin-1-ylethoxy)-6H-benzo[b][1]benzothiepin-5-one?
The IUPAC name of 1-(2-piperidin-1-ylethoxy)-6H-benzo[b][1]benzothiepin-5-one (CID 1049240) is 1-(2-piperidin-1-ylethoxy)-6H-benzo[b][1]benzothiepin-5-one.
What is the SMILES notation for 1-(2-piperidin-1-ylethoxy)-6H-benzo[b][1]benzothiepin-5-one?
The canonical SMILES for 1-(2-piperidin-1-ylethoxy)-6H-benzo[b][1]benzothiepin-5-one is O=C1Cc2ccccc2Sc2c(OCCN3CCCCC3)cccc21.
What is the InChIKey of 1-(2-piperidin-1-ylethoxy)-6H-benzo[b][1]benzothiepin-5-one?
The InChIKey is KQKIJSXRQLKDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2S/c23-18-15-16-7-2-3-10-20(16)25-21-17(18)8-6-9-19(21)24-14-13-22-11-4-1-5-12-22/h2-3,6-10H,1,4-5,11-15H2.
What are the key properties of 1-(2-piperidin-1-ylethoxy)-6H-benzo[b][1]benzothiepin-5-one?
1-(2-piperidin-1-ylethoxy)-6H-benzo[b][1]benzothiepin-5-one has a molecular weight of 353.49 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-piperidin-1-ylethoxy)-6H-benzo[b][1]benzothiepin-5-one is sourced from PubChem (CID 1049240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).