2-(3-piperidin-1-ylpropoxy)-6H-benzo[b][1]benzothiepin-5-one;hydrochloride

C22H26ClNO2S — CID 15945711

IUPAC2-(3-piperidin-1-ylpropoxy)-6H-benzo[b][1]benzothiepin-5-one;hydrochloride
SMILESCl.O=C1Cc2ccccc2Sc2cc(OCCCN3CCCCC3)ccc21
InChIInChI=1S/C22H25NO2S.ClH/c24-20-15-17-7-2-3-8-21(17)26-22-16-18(9-10-19(20)22)25-14-6-13-23-11-4-1-5-12-23;/h2-3,7-10,16H,1,4-6,11-15H2;1H
InChIKeyHMTWOKCHGBEVLU-UHFFFAOYSA-N
MW403.98 g/mol
LogP5.25
Rot. Bonds5

About 2-(3-piperidin-1-ylpropoxy)-6H-benzo[b][1]benzothiepin-5-one;hydrochloride

2-(3-piperidin-1-ylpropoxy)-6H-benzo[b][1]benzothiepin-5-one;hydrochloride (PubChem CID 15945711) has the molecular formula C22H26ClNO2S and a molecular weight of 403.98 g/mol. Its IUPAC name is 2-(3-piperidin-1-ylpropoxy)-6H-benzo[b][1]benzothiepin-5-one;hydrochloride.

Molecular Properties

Compound Name2-(3-piperidin-1-ylpropoxy)-6H-benzo[b][1]benzothiepin-5-one;hydrochloride
PubChem CID15945711
Molecular FormulaC22H26ClNO2S
Molecular Weight403.98 g/mol
Exact Mass403.14
IUPAC Name2-(3-piperidin-1-ylpropoxy)-6H-benzo[b][1]benzothiepin-5-one;hydrochloride
SMILESCl.O=C1Cc2ccccc2Sc2cc(OCCCN3CCCCC3)ccc21
InChIInChI=1S/C22H25NO2S.ClH/c24-20-15-17-7-2-3-8-21(17)26-22-16-18(9-10-19(20)22)25-14-6-13-23-11-4-1-5-12-23;/h2-3,7-10,16H,1,4-6,11-15H2;1H
InChIKeyHMTWOKCHGBEVLU-UHFFFAOYSA-N
XLogP5.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.98
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-piperidin-1-ylpropoxy)-6H-benzo[b][1]benzothiepin-5-one;hydrochloride?
The IUPAC name of 2-(3-piperidin-1-ylpropoxy)-6H-benzo[b][1]benzothiepin-5-one;hydrochloride (CID 15945711) is 2-(3-piperidin-1-ylpropoxy)-6H-benzo[b][1]benzothiepin-5-one;hydrochloride.
What is the SMILES notation for 2-(3-piperidin-1-ylpropoxy)-6H-benzo[b][1]benzothiepin-5-one;hydrochloride?
The canonical SMILES for 2-(3-piperidin-1-ylpropoxy)-6H-benzo[b][1]benzothiepin-5-one;hydrochloride is Cl.O=C1Cc2ccccc2Sc2cc(OCCCN3CCCCC3)ccc21.
What is the InChIKey of 2-(3-piperidin-1-ylpropoxy)-6H-benzo[b][1]benzothiepin-5-one;hydrochloride?
The InChIKey is HMTWOKCHGBEVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO2S.ClH/c24-20-15-17-7-2-3-8-21(17)26-22-16-18(9-10-19(20)22)25-14-6-13-23-11-4-1-5-12-23;/h2-3,7-10,16H,1,4-6,11-15H2;1H.
What are the key properties of 2-(3-piperidin-1-ylpropoxy)-6H-benzo[b][1]benzothiepin-5-one;hydrochloride?
2-(3-piperidin-1-ylpropoxy)-6H-benzo[b][1]benzothiepin-5-one;hydrochloride has a molecular weight of 403.98 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-piperidin-1-ylpropoxy)-6H-benzo[b][1]benzothiepin-5-one;hydrochloride is sourced from PubChem (CID 15945711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).