2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)-3-methoxypropan-1-ol

C21H25N3O2S — CID 11794379

IUPAC2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)-3-methoxypropan-1-ol
SMILESCOCC(CO)N1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
InChIInChI=1S/C21H25N3O2S/c1-26-15-16(14-25)23-10-12-24(13-11-23)21-17-6-2-4-8-19(17)27-20-9-5-3-7-18(20)22-21/h2-9,16,25H,10-15H2,1H3
InChIKeyLXKHZIVVODUPIX-UHFFFAOYSA-N
MW383.52 g/mol
LogP2.85
Rot. Bonds4

About 2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)-3-methoxypropan-1-ol

2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)-3-methoxypropan-1-ol (PubChem CID 11794379) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is 2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)-3-methoxypropan-1-ol.

Molecular Properties

Compound Name2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)-3-methoxypropan-1-ol
PubChem CID11794379
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)-3-methoxypropan-1-ol
SMILESCOCC(CO)N1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
InChIInChI=1S/C21H25N3O2S/c1-26-15-16(14-25)23-10-12-24(13-11-23)21-17-6-2-4-8-19(17)27-20-9-5-3-7-18(20)22-21/h2-9,16,25H,10-15H2,1H3
InChIKeyLXKHZIVVODUPIX-UHFFFAOYSA-N
XLogP2.85
TPSA48.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)-3-methoxypropan-1-ol with MolForge

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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
CID 22047
Dibenzo(b,f)(1,4)thiazepine, 11-(4-methyl-1-piperazinyl)-
CID 16105
2-{2-[4-(7-Fluoro-dibenzo[b,f][1,4]thiazepin-11-yl)-piperazin-1-yl]-ethoxy}-ethanol
CID 10811052
6-[4-(2,3-Dimethoxypropyl)piperazin-1-yl]benzo[b][1,4]benzothiazepine
CID 10596975
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
6-[4-(3,4-Dimethoxybutyl)piperazin-1-yl]benzo[b][1,4]benzothiazepine
CID 11795909

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)-3-methoxypropan-1-ol?
The IUPAC name of 2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)-3-methoxypropan-1-ol (CID 11794379) is 2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)-3-methoxypropan-1-ol.
What is the SMILES notation for 2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)-3-methoxypropan-1-ol?
The canonical SMILES for 2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)-3-methoxypropan-1-ol is COCC(CO)N1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1.
What is the InChIKey of 2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)-3-methoxypropan-1-ol?
The InChIKey is LXKHZIVVODUPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-26-15-16(14-25)23-10-12-24(13-11-23)21-17-6-2-4-8-19(17)27-20-9-5-3-7-18(20)22-21/h2-9,16,25H,10-15H2,1H3.
What are the key properties of 2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)-3-methoxypropan-1-ol?
2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)-3-methoxypropan-1-ol has a molecular weight of 383.52 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)-3-methoxypropan-1-ol is sourced from PubChem (CID 11794379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).