1-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethanone

C19H19N3OS — CID 44546073

IUPAC1-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethanone
SMILESCC(=O)N1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
InChIInChI=1S/C19H19N3OS/c1-14(23)21-10-12-22(13-11-21)19-15-6-2-4-8-17(15)24-18-9-5-3-7-16(18)20-19/h2-9H,10-13H2,1H3
InChIKeyHXDQJFMZTKIQQN-UHFFFAOYSA-N
MW337.45 g/mol
LogP3.39
Rot. Bonds

About 1-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethanone

1-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethanone (PubChem CID 44546073) has the molecular formula C19H19N3OS and a molecular weight of 337.45 g/mol. Its IUPAC name is 1-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethanone
PubChem CID44546073
Molecular FormulaC19H19N3OS
Molecular Weight337.45 g/mol
Exact Mass337.12
IUPAC Name1-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethanone
SMILESCC(=O)N1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
InChIInChI=1S/C19H19N3OS/c1-14(23)21-10-12-22(13-11-21)19-15-6-2-4-8-17(15)24-18-9-5-3-7-16(18)20-19/h2-9H,10-13H2,1H3
InChIKeyHXDQJFMZTKIQQN-UHFFFAOYSA-N
XLogP3.39
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethanone?
The IUPAC name of 1-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethanone (CID 44546073) is 1-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethanone is CC(=O)N1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1.
What is the InChIKey of 1-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethanone?
The InChIKey is HXDQJFMZTKIQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3OS/c1-14(23)21-10-12-22(13-11-21)19-15-6-2-4-8-17(15)24-18-9-5-3-7-16(18)20-19/h2-9H,10-13H2,1H3.
What are the key properties of 1-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethanone?
1-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethanone has a molecular weight of 337.45 g/mol, XLogP of 3.39, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 44546073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).