2-[2-(4-benzo[b][1,4]benzothiazepin-6-yl-2,2,6,6-tetradeuteriopiperazin-1-yl)-1,1,2,2-tetradeuterioethoxy]ethanol

C21H25N3O2S — CID 45256788

IUPAC2-[2-(4-benzo[b][1,4]benzothiazepin-6-yl-2,2,6,6-tetradeuteriopiperazin-1-yl)-1,1,2,2-tetradeuterioethoxy]ethanol
SMILES[2H]C1([2H])CN(C2=Nc3ccccc3Sc3ccccc32)CC([2H])([2H])N1C([2H])([2H])C([2H])([2H])OCCO
InChIInChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2/i9D2,10D2,13D2,15D2
InChIKeyURKOMYMAXPYINW-KFBJCPFESA-N
MW391.57 g/mol
LogP2.86
Rot. Bonds5

About 2-[2-(4-benzo[b][1,4]benzothiazepin-6-yl-2,2,6,6-tetradeuteriopiperazin-1-yl)-1,1,2,2-tetradeuterioethoxy]ethanol

2-[2-(4-benzo[b][1,4]benzothiazepin-6-yl-2,2,6,6-tetradeuteriopiperazin-1-yl)-1,1,2,2-tetradeuterioethoxy]ethanol (PubChem CID 45256788) has the molecular formula C21H25N3O2S and a molecular weight of 391.57 g/mol. Its IUPAC name is 2-[2-(4-benzo[b][1,4]benzothiazepin-6-yl-2,2,6,6-tetradeuteriopiperazin-1-yl)-1,1,2,2-tetradeuterioethoxy]ethanol.

Molecular Properties

Compound Name2-[2-(4-benzo[b][1,4]benzothiazepin-6-yl-2,2,6,6-tetradeuteriopiperazin-1-yl)-1,1,2,2-tetradeuterioethoxy]ethanol
PubChem CID45256788
Molecular FormulaC21H25N3O2S
Molecular Weight391.57 g/mol
Exact Mass391.22
IUPAC Name2-[2-(4-benzo[b][1,4]benzothiazepin-6-yl-2,2,6,6-tetradeuteriopiperazin-1-yl)-1,1,2,2-tetradeuterioethoxy]ethanol
SMILES[2H]C1([2H])CN(C2=Nc3ccccc3Sc3ccccc32)CC([2H])([2H])N1C([2H])([2H])C([2H])([2H])OCCO
InChIInChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2/i9D2,10D2,13D2,15D2
InChIKeyURKOMYMAXPYINW-KFBJCPFESA-N
XLogP2.86
TPSA48.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.57
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-benzo[b][1,4]benzothiazepin-6-yl-2,2,6,6-tetradeuteriopiperazin-1-yl)-1,1,2,2-tetradeuterioethoxy]ethanol?
The IUPAC name of 2-[2-(4-benzo[b][1,4]benzothiazepin-6-yl-2,2,6,6-tetradeuteriopiperazin-1-yl)-1,1,2,2-tetradeuterioethoxy]ethanol (CID 45256788) is 2-[2-(4-benzo[b][1,4]benzothiazepin-6-yl-2,2,6,6-tetradeuteriopiperazin-1-yl)-1,1,2,2-tetradeuterioethoxy]ethanol.
What is the SMILES notation for 2-[2-(4-benzo[b][1,4]benzothiazepin-6-yl-2,2,6,6-tetradeuteriopiperazin-1-yl)-1,1,2,2-tetradeuterioethoxy]ethanol?
The canonical SMILES for 2-[2-(4-benzo[b][1,4]benzothiazepin-6-yl-2,2,6,6-tetradeuteriopiperazin-1-yl)-1,1,2,2-tetradeuterioethoxy]ethanol is [2H]C1([2H])CN(C2=Nc3ccccc3Sc3ccccc32)CC([2H])([2H])N1C([2H])([2H])C([2H])([2H])OCCO.
What is the InChIKey of 2-[2-(4-benzo[b][1,4]benzothiazepin-6-yl-2,2,6,6-tetradeuteriopiperazin-1-yl)-1,1,2,2-tetradeuterioethoxy]ethanol?
The InChIKey is URKOMYMAXPYINW-KFBJCPFESA-N. The full InChI is InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2/i9D2,10D2,13D2,15D2.
What are the key properties of 2-[2-(4-benzo[b][1,4]benzothiazepin-6-yl-2,2,6,6-tetradeuteriopiperazin-1-yl)-1,1,2,2-tetradeuterioethoxy]ethanol?
2-[2-(4-benzo[b][1,4]benzothiazepin-6-yl-2,2,6,6-tetradeuteriopiperazin-1-yl)-1,1,2,2-tetradeuterioethoxy]ethanol has a molecular weight of 391.57 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-benzo[b][1,4]benzothiazepin-6-yl-2,2,6,6-tetradeuteriopiperazin-1-yl)-1,1,2,2-tetradeuterioethoxy]ethanol is sourced from PubChem (CID 45256788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).