6-[4-(2,3-dimethoxypropyl)piperazin-1-yl]benzo[b][1,4]benzothiazepine

C22H27N3O2S — CID 10596975

IUPAC6-[4-(2,3-dimethoxypropyl)piperazin-1-yl]benzo[b][1,4]benzothiazepine
SMILESCOCC(CN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1)OC
InChIInChI=1S/C22H27N3O2S/c1-26-16-17(27-2)15-24-11-13-25(14-12-24)22-18-7-3-5-9-20(18)28-21-10-6-4-8-19(21)23-22/h3-10,17H,11-16H2,1-2H3
InChIKeyLHZUERDCLPXCOX-UHFFFAOYSA-N
MW397.54 g/mol
LogP3.51
Rot. Bonds5

About 6-[4-(2,3-dimethoxypropyl)piperazin-1-yl]benzo[b][1,4]benzothiazepine

6-[4-(2,3-dimethoxypropyl)piperazin-1-yl]benzo[b][1,4]benzothiazepine (PubChem CID 10596975) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is 6-[4-(2,3-dimethoxypropyl)piperazin-1-yl]benzo[b][1,4]benzothiazepine.

Molecular Properties

Compound Name6-[4-(2,3-dimethoxypropyl)piperazin-1-yl]benzo[b][1,4]benzothiazepine
PubChem CID10596975
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC Name6-[4-(2,3-dimethoxypropyl)piperazin-1-yl]benzo[b][1,4]benzothiazepine
SMILESCOCC(CN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1)OC
InChIInChI=1S/C22H27N3O2S/c1-26-16-17(27-2)15-24-11-13-25(14-12-24)22-18-7-3-5-9-20(18)28-21-10-6-4-8-19(21)23-22/h3-10,17H,11-16H2,1-2H3
InChIKeyLHZUERDCLPXCOX-UHFFFAOYSA-N
XLogP3.51
TPSA37.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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2-[4-(Dibenzo[b,f][1,4]thiazepin-11-yl)piperazin-1-yl] ethanol
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Metiapine
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Dibenzo(b,f)(1,4)thiazepine, 11-(4-methyl-1-piperazinyl)-
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CID 10811052
6-[4-(Oxolan-2-ylmethyl)piperazin-1-yl]benzo[b][1,4]benzothiazepine
CID 10619728
7-Fluoro-11-(4-methyl-piperazin-1-yl)-dibenzo[b,f][1,4]thiazepine
CID 10734993
Quetiapine Sulfone
CID 10788000
3-(4-Benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)-2-methoxypropan-1-ol
CID 10810004
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CID 11795909

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2,3-dimethoxypropyl)piperazin-1-yl]benzo[b][1,4]benzothiazepine?
The IUPAC name of 6-[4-(2,3-dimethoxypropyl)piperazin-1-yl]benzo[b][1,4]benzothiazepine (CID 10596975) is 6-[4-(2,3-dimethoxypropyl)piperazin-1-yl]benzo[b][1,4]benzothiazepine.
What is the SMILES notation for 6-[4-(2,3-dimethoxypropyl)piperazin-1-yl]benzo[b][1,4]benzothiazepine?
The canonical SMILES for 6-[4-(2,3-dimethoxypropyl)piperazin-1-yl]benzo[b][1,4]benzothiazepine is COCC(CN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1)OC.
What is the InChIKey of 6-[4-(2,3-dimethoxypropyl)piperazin-1-yl]benzo[b][1,4]benzothiazepine?
The InChIKey is LHZUERDCLPXCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-26-16-17(27-2)15-24-11-13-25(14-12-24)22-18-7-3-5-9-20(18)28-21-10-6-4-8-19(21)23-22/h3-10,17H,11-16H2,1-2H3.
What are the key properties of 6-[4-(2,3-dimethoxypropyl)piperazin-1-yl]benzo[b][1,4]benzothiazepine?
6-[4-(2,3-dimethoxypropyl)piperazin-1-yl]benzo[b][1,4]benzothiazepine has a molecular weight of 397.54 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2,3-dimethoxypropyl)piperazin-1-yl]benzo[b][1,4]benzothiazepine is sourced from PubChem (CID 10596975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).