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

C21H26ClNO3S — CID 15945806

IUPAC1-(2-piperidin-1-ylethoxy)-6H-benzo[b][1]benzothiepin-5-one;hydrate;hydrochloride
SMILESCl.O.O=C1Cc2ccccc2Sc2c(OCCN3CCCCC3)cccc21
InChIInChI=1S/C21H23NO2S.ClH.H2O/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;1H;1H2
InChIKeyONCIRUIJTRGEAF-UHFFFAOYSA-N
MW407.96 g/mol
LogP4.04
Rot. Bonds4

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

1-(2-piperidin-1-ylethoxy)-6H-benzo[b][1]benzothiepin-5-one;hydrate;hydrochloride (PubChem CID 15945806) has the molecular formula C21H26ClNO3S and a molecular weight of 407.96 g/mol. Its IUPAC name is 1-(2-piperidin-1-ylethoxy)-6H-benzo[b][1]benzothiepin-5-one;hydrate;hydrochloride.

Molecular Properties

Compound Name1-(2-piperidin-1-ylethoxy)-6H-benzo[b][1]benzothiepin-5-one;hydrate;hydrochloride
PubChem CID15945806
Molecular FormulaC21H26ClNO3S
Molecular Weight407.96 g/mol
Exact Mass407.13
IUPAC Name1-(2-piperidin-1-ylethoxy)-6H-benzo[b][1]benzothiepin-5-one;hydrate;hydrochloride
SMILESCl.O.O=C1Cc2ccccc2Sc2c(OCCN3CCCCC3)cccc21
InChIInChI=1S/C21H23NO2S.ClH.H2O/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;1H;1H2
InChIKeyONCIRUIJTRGEAF-UHFFFAOYSA-N
XLogP4.04
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.96
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-piperidin-1-ylethoxy)-6H-benzo[b][1]benzothiepin-5-one;hydrate;hydrochloride?
The IUPAC name of 1-(2-piperidin-1-ylethoxy)-6H-benzo[b][1]benzothiepin-5-one;hydrate;hydrochloride (CID 15945806) is 1-(2-piperidin-1-ylethoxy)-6H-benzo[b][1]benzothiepin-5-one;hydrate;hydrochloride.
What is the SMILES notation for 1-(2-piperidin-1-ylethoxy)-6H-benzo[b][1]benzothiepin-5-one;hydrate;hydrochloride?
The canonical SMILES for 1-(2-piperidin-1-ylethoxy)-6H-benzo[b][1]benzothiepin-5-one;hydrate;hydrochloride is Cl.O.O=C1Cc2ccccc2Sc2c(OCCN3CCCCC3)cccc21.
What is the InChIKey of 1-(2-piperidin-1-ylethoxy)-6H-benzo[b][1]benzothiepin-5-one;hydrate;hydrochloride?
The InChIKey is ONCIRUIJTRGEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2S.ClH.H2O/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;1H;1H2.
What are the key properties of 1-(2-piperidin-1-ylethoxy)-6H-benzo[b][1]benzothiepin-5-one;hydrate;hydrochloride?
1-(2-piperidin-1-ylethoxy)-6H-benzo[b][1]benzothiepin-5-one;hydrate;hydrochloride has a molecular weight of 407.96 g/mol, XLogP of 4.04, 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;hydrate;hydrochloride is sourced from PubChem (CID 15945806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).