1,1,2,2-tetradeuterio-2-[2-[2,2,3,3,5,5-hexadeuterio-4-(1,2,3,4,7,8,9,10-octadeuteriobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol

C21H25N3O2S — CID 45254471

IUPAC1,1,2,2-tetradeuterio-2-[2-[2,2,3,3,5,5-hexadeuterio-4-(1,2,3,4,7,8,9,10-octadeuteriobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])N=C(N1C([2H])([2H])CN(CCOC([2H])([2H])C([2H])([2H])O)C([2H])([2H])C1([2H])[2H])c1c([2H])c([2H])c([2H])c([2H])c1S2
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/i1D,2D,3D,4D,5D,6D,7D,8D,9D2,11D2,12D2,14D2,16D2
InChIKeyURKOMYMAXPYINW-HPJDBHJYSA-N
MW401.63 g/mol
LogP2.86
Rot. Bonds5

About 1,1,2,2-tetradeuterio-2-[2-[2,2,3,3,5,5-hexadeuterio-4-(1,2,3,4,7,8,9,10-octadeuteriobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol

1,1,2,2-tetradeuterio-2-[2-[2,2,3,3,5,5-hexadeuterio-4-(1,2,3,4,7,8,9,10-octadeuteriobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol (PubChem CID 45254471) has the molecular formula C21H25N3O2S and a molecular weight of 401.63 g/mol. Its IUPAC name is 1,1,2,2-tetradeuterio-2-[2-[2,2,3,3,5,5-hexadeuterio-4-(1,2,3,4,7,8,9,10-octadeuteriobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol.

Molecular Properties

Compound Name1,1,2,2-tetradeuterio-2-[2-[2,2,3,3,5,5-hexadeuterio-4-(1,2,3,4,7,8,9,10-octadeuteriobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol
PubChem CID45254471
Molecular FormulaC21H25N3O2S
Molecular Weight401.63 g/mol
Exact Mass401.28
IUPAC Name1,1,2,2-tetradeuterio-2-[2-[2,2,3,3,5,5-hexadeuterio-4-(1,2,3,4,7,8,9,10-octadeuteriobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])N=C(N1C([2H])([2H])CN(CCOC([2H])([2H])C([2H])([2H])O)C([2H])([2H])C1([2H])[2H])c1c([2H])c([2H])c([2H])c([2H])c1S2
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/i1D,2D,3D,4D,5D,6D,7D,8D,9D2,11D2,12D2,14D2,16D2
InChIKeyURKOMYMAXPYINW-HPJDBHJYSA-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 ≤ 500401.63
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1,1,2,2-tetradeuterio-2-[2-[2,2,3,3,5,5-hexadeuterio-4-(1,2,3,4,7,8,9,10-octadeuteriobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetradeuterio-2-[2-[2,2,3,3,5,5-hexadeuterio-4-(1,2,3,4,7,8,9,10-octadeuteriobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol?
The IUPAC name of 1,1,2,2-tetradeuterio-2-[2-[2,2,3,3,5,5-hexadeuterio-4-(1,2,3,4,7,8,9,10-octadeuteriobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol (CID 45254471) is 1,1,2,2-tetradeuterio-2-[2-[2,2,3,3,5,5-hexadeuterio-4-(1,2,3,4,7,8,9,10-octadeuteriobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol.
What is the SMILES notation for 1,1,2,2-tetradeuterio-2-[2-[2,2,3,3,5,5-hexadeuterio-4-(1,2,3,4,7,8,9,10-octadeuteriobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol?
The canonical SMILES for 1,1,2,2-tetradeuterio-2-[2-[2,2,3,3,5,5-hexadeuterio-4-(1,2,3,4,7,8,9,10-octadeuteriobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol is [2H]c1c([2H])c([2H])c2c(c1[2H])N=C(N1C([2H])([2H])CN(CCOC([2H])([2H])C([2H])([2H])O)C([2H])([2H])C1([2H])[2H])c1c([2H])c([2H])c([2H])c([2H])c1S2.
What is the InChIKey of 1,1,2,2-tetradeuterio-2-[2-[2,2,3,3,5,5-hexadeuterio-4-(1,2,3,4,7,8,9,10-octadeuteriobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol?
The InChIKey is URKOMYMAXPYINW-HPJDBHJYSA-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/i1D,2D,3D,4D,5D,6D,7D,8D,9D2,11D2,12D2,14D2,16D2.
What are the key properties of 1,1,2,2-tetradeuterio-2-[2-[2,2,3,3,5,5-hexadeuterio-4-(1,2,3,4,7,8,9,10-octadeuteriobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol?
1,1,2,2-tetradeuterio-2-[2-[2,2,3,3,5,5-hexadeuterio-4-(1,2,3,4,7,8,9,10-octadeuteriobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol has a molecular weight of 401.63 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 1,1,2,2-tetradeuterio-2-[2-[2,2,3,3,5,5-hexadeuterio-4-(1,2,3,4,7,8,9,10-octadeuteriobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol is sourced from PubChem (CID 45254471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).