2-(4-benzo[b][1,4]benzothiazepin-6-yl-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)ethanol

C19H21N3OS — CID 57347703

IUPAC2-(4-benzo[b][1,4]benzothiazepin-6-yl-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)ethanol
SMILES[2H]C1([2H])N(CCO)C([2H])([2H])C([2H])([2H])N(C2=Nc3ccccc3Sc3ccccc32)C1([2H])[2H]
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/i9D2,10D2,11D2,12D2
InChIKeyOFLMIXVKBNAUIB-PMCMNDOISA-N
MW347.51 g/mol
LogP2.84
Rot. Bonds2

About 2-(4-benzo[b][1,4]benzothiazepin-6-yl-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)ethanol

2-(4-benzo[b][1,4]benzothiazepin-6-yl-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)ethanol (PubChem CID 57347703) has the molecular formula C19H21N3OS and a molecular weight of 347.51 g/mol. Its IUPAC name is 2-(4-benzo[b][1,4]benzothiazepin-6-yl-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)ethanol.

Molecular Properties

Compound Name2-(4-benzo[b][1,4]benzothiazepin-6-yl-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)ethanol
PubChem CID57347703
Molecular FormulaC19H21N3OS
Molecular Weight347.51 g/mol
Exact Mass347.19
IUPAC Name2-(4-benzo[b][1,4]benzothiazepin-6-yl-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)ethanol
SMILES[2H]C1([2H])N(CCO)C([2H])([2H])C([2H])([2H])N(C2=Nc3ccccc3Sc3ccccc32)C1([2H])[2H]
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/i9D2,10D2,11D2,12D2
InChIKeyOFLMIXVKBNAUIB-PMCMNDOISA-N
XLogP2.84
TPSA39.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.51
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzo[b][1,4]benzothiazepin-6-yl-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)ethanol?
The IUPAC name of 2-(4-benzo[b][1,4]benzothiazepin-6-yl-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)ethanol (CID 57347703) is 2-(4-benzo[b][1,4]benzothiazepin-6-yl-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)ethanol.
What is the SMILES notation for 2-(4-benzo[b][1,4]benzothiazepin-6-yl-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)ethanol?
The canonical SMILES for 2-(4-benzo[b][1,4]benzothiazepin-6-yl-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)ethanol is [2H]C1([2H])N(CCO)C([2H])([2H])C([2H])([2H])N(C2=Nc3ccccc3Sc3ccccc32)C1([2H])[2H].
What is the InChIKey of 2-(4-benzo[b][1,4]benzothiazepin-6-yl-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)ethanol?
The InChIKey is OFLMIXVKBNAUIB-PMCMNDOISA-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/i9D2,10D2,11D2,12D2.
What are the key properties of 2-(4-benzo[b][1,4]benzothiazepin-6-yl-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)ethanol?
2-(4-benzo[b][1,4]benzothiazepin-6-yl-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)ethanol has a molecular weight of 347.51 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzo[b][1,4]benzothiazepin-6-yl-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)ethanol is sourced from PubChem (CID 57347703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).