[6-[(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)methyl]-1,4-dioxan-2-yl]methanol

C23H27N3O3S — CID 10717286

IUPAC[6-[(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)methyl]-1,4-dioxan-2-yl]methanol
SMILESOCC1COCC(CN2CCN(C3=Nc4ccccc4Sc4ccccc43)CC2)O1
InChIInChI=1S/C23H27N3O3S/c27-14-18-16-28-15-17(29-18)13-25-9-11-26(12-10-25)23-19-5-1-3-7-21(19)30-22-8-4-2-6-20(22)24-23/h1-8,17-18,27H,9-16H2
InChIKeyFISAHGXZGIYRLA-UHFFFAOYSA-N
MW425.55 g/mol
LogP2.62
Rot. Bonds3

About [6-[(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)methyl]-1,4-dioxan-2-yl]methanol

[6-[(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)methyl]-1,4-dioxan-2-yl]methanol (PubChem CID 10717286) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is [6-[(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)methyl]-1,4-dioxan-2-yl]methanol.

Molecular Properties

Compound Name[6-[(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)methyl]-1,4-dioxan-2-yl]methanol
PubChem CID10717286
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name[6-[(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)methyl]-1,4-dioxan-2-yl]methanol
SMILESOCC1COCC(CN2CCN(C3=Nc4ccccc4Sc4ccccc43)CC2)O1
InChIInChI=1S/C23H27N3O3S/c27-14-18-16-28-15-17(29-18)13-25-9-11-26(12-10-25)23-19-5-1-3-7-21(19)30-22-8-4-2-6-20(22)24-23/h1-8,17-18,27H,9-16H2
InChIKeyFISAHGXZGIYRLA-UHFFFAOYSA-N
XLogP2.62
TPSA57.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [6-[(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)methyl]-1,4-dioxan-2-yl]methanol with MolForge

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Related Compounds

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CID 5002
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CID 6918224
2-[4-(Dibenzo[b,f][1,4]thiazepin-11-yl)piperazin-1-yl] ethanol
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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
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6-[4-(Oxolan-2-ylmethyl)piperazin-1-yl]benzo[b][1,4]benzothiazepine
CID 10619728
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
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Quetiapine N-oxide
CID 29986777
2-[2-[2-(4-Dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazinyl)ethoxy]ethoxy]ethanol
CID 10764960
2-(4-Benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)-3-methoxypropan-1-ol
CID 11794379

Frequently Asked Questions

What is the IUPAC name of [6-[(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)methyl]-1,4-dioxan-2-yl]methanol?
The IUPAC name of [6-[(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)methyl]-1,4-dioxan-2-yl]methanol (CID 10717286) is [6-[(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)methyl]-1,4-dioxan-2-yl]methanol.
What is the SMILES notation for [6-[(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)methyl]-1,4-dioxan-2-yl]methanol?
The canonical SMILES for [6-[(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)methyl]-1,4-dioxan-2-yl]methanol is OCC1COCC(CN2CCN(C3=Nc4ccccc4Sc4ccccc43)CC2)O1.
What is the InChIKey of [6-[(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)methyl]-1,4-dioxan-2-yl]methanol?
The InChIKey is FISAHGXZGIYRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c27-14-18-16-28-15-17(29-18)13-25-9-11-26(12-10-25)23-19-5-1-3-7-21(19)30-22-8-4-2-6-20(22)24-23/h1-8,17-18,27H,9-16H2.
What are the key properties of [6-[(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)methyl]-1,4-dioxan-2-yl]methanol?
[6-[(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)methyl]-1,4-dioxan-2-yl]methanol has a molecular weight of 425.55 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)methyl]-1,4-dioxan-2-yl]methanol is sourced from PubChem (CID 10717286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).