2-[2-[4-[9-(methylaminomethyl)benzo[b][1,4]benzothiazepin-6-yl]piperazin-1-yl]ethoxy]ethanol

C23H30N4O2S — CID 130282232

IUPAC2-[2-[4-[9-(methylaminomethyl)benzo[b][1,4]benzothiazepin-6-yl]piperazin-1-yl]ethoxy]ethanol
SMILESCNCc1ccc2c(c1)Sc1ccccc1N=C2N1CCN(CCOCCO)CC1
InChIInChI=1S/C23H30N4O2S/c1-24-17-18-6-7-19-22(16-18)30-21-5-3-2-4-20(21)25-23(19)27-10-8-26(9-11-27)12-14-29-15-13-28/h2-7,16,24,28H,8-15,17H2,1H3
InChIKeyYJYUHKVVSYFXGQ-UHFFFAOYSA-N
MW426.59 g/mol
LogP2.58
Rot. Bonds7

About 2-[2-[4-[9-(methylaminomethyl)benzo[b][1,4]benzothiazepin-6-yl]piperazin-1-yl]ethoxy]ethanol

2-[2-[4-[9-(methylaminomethyl)benzo[b][1,4]benzothiazepin-6-yl]piperazin-1-yl]ethoxy]ethanol (PubChem CID 130282232) has the molecular formula C23H30N4O2S and a molecular weight of 426.59 g/mol. Its IUPAC name is 2-[2-[4-[9-(methylaminomethyl)benzo[b][1,4]benzothiazepin-6-yl]piperazin-1-yl]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[4-[9-(methylaminomethyl)benzo[b][1,4]benzothiazepin-6-yl]piperazin-1-yl]ethoxy]ethanol
PubChem CID130282232
Molecular FormulaC23H30N4O2S
Molecular Weight426.59 g/mol
Exact Mass426.21
IUPAC Name2-[2-[4-[9-(methylaminomethyl)benzo[b][1,4]benzothiazepin-6-yl]piperazin-1-yl]ethoxy]ethanol
SMILESCNCc1ccc2c(c1)Sc1ccccc1N=C2N1CCN(CCOCCO)CC1
InChIInChI=1S/C23H30N4O2S/c1-24-17-18-6-7-19-22(16-18)30-21-5-3-2-4-20(21)25-23(19)27-10-8-26(9-11-27)12-14-29-15-13-28/h2-7,16,24,28H,8-15,17H2,1H3
InChIKeyYJYUHKVVSYFXGQ-UHFFFAOYSA-N
XLogP2.58
TPSA60.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[2-[4-[9-(methylaminomethyl)benzo[b][1,4]benzothiazepin-6-yl]piperazin-1-yl]ethoxy]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[4-[2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethyl]piperazin-1-yl]ethoxy]ethanol
CID 125344076
2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;methanamine;propane
CID 145486654
2-[2-[4-(8-fluorobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol
CID 70876181
2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;2,3-dihydroxybutanedioic acid
CID 24748386
2-[2-(4-benzo[b][1,4]benzothiazepin-6-yl-2,2,6,6-tetradeuteriopiperazin-1-yl)ethoxy]ethanol
CID 45254090
methyl 3-[2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethoxy]-2-(methylamino)propanoate
CID 24955619
2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione
CID 118221715
2-(2,5-dioxopyrrol-1-yl)-N-[[6-(4-propylpiperazin-1-yl)benzo[b][1,4]benzothiazepin-9-yl]methyl]acetamide
CID 163836917
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol
CID 25176893
bis(5H-benzo[b][1,4]benzothiazepin-6-one);2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;methane;6-piperazin-1-ylbenzo[b][1,4]benzothiazepine;2-(2-piperazin-1-ylethoxy)ethanol
CID 162224009
2-[2-(4-benzo[b][1,4]benzothiazepin-6-yl-4-methylpiperazin-4-ium-1-yl)ethoxy]ethanol
CID 90739751
2-[2-[4-(10H-thieno[3,2-c][1]benzazepin-4-yl)piperazin-1-yl]ethoxy]ethanol
CID 10833054

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[9-(methylaminomethyl)benzo[b][1,4]benzothiazepin-6-yl]piperazin-1-yl]ethoxy]ethanol?
The IUPAC name of 2-[2-[4-[9-(methylaminomethyl)benzo[b][1,4]benzothiazepin-6-yl]piperazin-1-yl]ethoxy]ethanol (CID 130282232) is 2-[2-[4-[9-(methylaminomethyl)benzo[b][1,4]benzothiazepin-6-yl]piperazin-1-yl]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[4-[9-(methylaminomethyl)benzo[b][1,4]benzothiazepin-6-yl]piperazin-1-yl]ethoxy]ethanol?
The canonical SMILES for 2-[2-[4-[9-(methylaminomethyl)benzo[b][1,4]benzothiazepin-6-yl]piperazin-1-yl]ethoxy]ethanol is CNCc1ccc2c(c1)Sc1ccccc1N=C2N1CCN(CCOCCO)CC1.
What is the InChIKey of 2-[2-[4-[9-(methylaminomethyl)benzo[b][1,4]benzothiazepin-6-yl]piperazin-1-yl]ethoxy]ethanol?
The InChIKey is YJYUHKVVSYFXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2S/c1-24-17-18-6-7-19-22(16-18)30-21-5-3-2-4-20(21)25-23(19)27-10-8-26(9-11-27)12-14-29-15-13-28/h2-7,16,24,28H,8-15,17H2,1H3.
What are the key properties of 2-[2-[4-[9-(methylaminomethyl)benzo[b][1,4]benzothiazepin-6-yl]piperazin-1-yl]ethoxy]ethanol?
2-[2-[4-[9-(methylaminomethyl)benzo[b][1,4]benzothiazepin-6-yl]piperazin-1-yl]ethoxy]ethanol has a molecular weight of 426.59 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[9-(methylaminomethyl)benzo[b][1,4]benzothiazepin-6-yl]piperazin-1-yl]ethoxy]ethanol is sourced from PubChem (CID 130282232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).