2-[4-(Dibenzo[b,f][1,4]thiazepin-11-yl)piperazin-1-yl] ethanol

C19H21N3OS — CID 10807021

IUPAC2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethanol
SMILESC1CN(CCN1CCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42
InChIInChI=1S/C19H21N3OS/c23-14-13-21-9-11-22(12-10-21)19-15-5-1-3-7-17(15)24-18-8-4-2-6-16(18)20-19/h1-8,23H,9-14H2
InChIKeyOFLMIXVKBNAUIB-UHFFFAOYSA-N
MW339.50 g/mol
LogP2.30
Rot. Bonds3

About 2-[4-(Dibenzo[b,f][1,4]thiazepin-11-yl)piperazin-1-yl] ethanol

2-[4-(Dibenzo[b,f][1,4]thiazepin-11-yl)piperazin-1-yl] ethanol (PubChem CID 10807021) has the molecular formula C19H21N3OS and a molecular weight of 339.50 g/mol. Its IUPAC name is 2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethanol.

Molecular Properties

Compound Name2-[4-(Dibenzo[b,f][1,4]thiazepin-11-yl)piperazin-1-yl] ethanol
PubChem CID10807021
Molecular FormulaC19H21N3OS
Molecular Weight339.50 g/mol
Exact Mass339.14
IUPAC Name2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethanol
SMILESC1CN(CCN1CCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42
InChIInChI=1S/C19H21N3OS/c23-14-13-21-9-11-22(12-10-21)19-15-5-1-3-7-17(15)24-18-8-4-2-6-16(18)20-19/h1-8,23H,9-14H2
InChIKeyOFLMIXVKBNAUIB-UHFFFAOYSA-N
XLogP2.30
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity450

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.50
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Quetiapine
CID 5002
Norquetiapine
CID 11369918
Mono-2-[2-(4-dibenzo[b,f][1,4]thiazepin-11-yl)piperazinium-1-yl]ethoxy)ethanol trans-butenedioate
CID 6918224
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-(Dibenzo[b,f][1,4]thiazepin-11-yl)piperazin-1-yl] ethanol?
The IUPAC name of 2-[4-(Dibenzo[b,f][1,4]thiazepin-11-yl)piperazin-1-yl] ethanol (CID 10807021) is 2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethanol.
What is the SMILES notation for 2-[4-(Dibenzo[b,f][1,4]thiazepin-11-yl)piperazin-1-yl] ethanol?
The canonical SMILES for 2-[4-(Dibenzo[b,f][1,4]thiazepin-11-yl)piperazin-1-yl] ethanol is C1CN(CCN1CCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42.
What is the InChIKey of 2-[4-(Dibenzo[b,f][1,4]thiazepin-11-yl)piperazin-1-yl] ethanol?
The InChIKey is OFLMIXVKBNAUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3OS/c23-14-13-21-9-11-22(12-10-21)19-15-5-1-3-7-17(15)24-18-8-4-2-6-16(18)20-19/h1-8,23H,9-14H2.
What are the key properties of 2-[4-(Dibenzo[b,f][1,4]thiazepin-11-yl)piperazin-1-yl] ethanol?
2-[4-(Dibenzo[b,f][1,4]thiazepin-11-yl)piperazin-1-yl] ethanol has a molecular weight of 339.50 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(Dibenzo[b,f][1,4]thiazepin-11-yl)piperazin-1-yl] ethanol is sourced from PubChem (CID 10807021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).