2,2,3,3,3-pentadeuterio-N-[1-(1,1-dideuterio-2-thiophen-2-ylethyl)-4-(trideuteriomethoxy)piperidin-4-yl]-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide

C21H28N2O2S — CID 59152773

IUPAC2,2,3,3,3-pentadeuterio-N-[1-(1,1-dideuterio-2-thiophen-2-ylethyl)-4-(trideuteriomethoxy)piperidin-4-yl]-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide
SMILES[2H]c1c([2H])c([2H])c(N(C(=O)C([2H])([2H])C([2H])([2H])[2H])C2(OC([2H])([2H])[2H])CCN(C([2H])([2H])Cc3cccs3)CC2)c([2H])c1[2H]
InChIInChI=1S/C21H28N2O2S/c1-3-20(24)23(18-8-5-4-6-9-18)21(25-2)12-15-22(16-13-21)14-11-19-10-7-17-26-19/h4-10,17H,3,11-16H2,1-2H3/i1D3,2D3,3D2,4D,5D,6D,8D,9D,14D2
InChIKeySLAXQMBUNKMKDL-SJVWJEJFSA-N
MW387.63 g/mol
LogP4.17
Rot. Bonds9

About 2,2,3,3,3-pentadeuterio-N-[1-(1,1-dideuterio-2-thiophen-2-ylethyl)-4-(trideuteriomethoxy)piperidin-4-yl]-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide

2,2,3,3,3-pentadeuterio-N-[1-(1,1-dideuterio-2-thiophen-2-ylethyl)-4-(trideuteriomethoxy)piperidin-4-yl]-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide (PubChem CID 59152773) has the molecular formula C21H28N2O2S and a molecular weight of 387.63 g/mol. Its IUPAC name is 2,2,3,3,3-pentadeuterio-N-[1-(1,1-dideuterio-2-thiophen-2-ylethyl)-4-(trideuteriomethoxy)piperidin-4-yl]-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide.

Molecular Properties

Compound Name2,2,3,3,3-pentadeuterio-N-[1-(1,1-dideuterio-2-thiophen-2-ylethyl)-4-(trideuteriomethoxy)piperidin-4-yl]-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide
PubChem CID59152773
Molecular FormulaC21H28N2O2S
Molecular Weight387.63 g/mol
Exact Mass387.28
IUPAC Name2,2,3,3,3-pentadeuterio-N-[1-(1,1-dideuterio-2-thiophen-2-ylethyl)-4-(trideuteriomethoxy)piperidin-4-yl]-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide
SMILES[2H]c1c([2H])c([2H])c(N(C(=O)C([2H])([2H])C([2H])([2H])[2H])C2(OC([2H])([2H])[2H])CCN(C([2H])([2H])Cc3cccs3)CC2)c([2H])c1[2H]
InChIInChI=1S/C21H28N2O2S/c1-3-20(24)23(18-8-5-4-6-9-18)21(25-2)12-15-22(16-13-21)14-11-19-10-7-17-26-19/h4-10,17H,3,11-16H2,1-2H3/i1D3,2D3,3D2,4D,5D,6D,8D,9D,14D2
InChIKeySLAXQMBUNKMKDL-SJVWJEJFSA-N
XLogP4.17
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.63
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,3-pentadeuterio-N-[1-(1,1-dideuterio-2-thiophen-2-ylethyl)-4-(trideuteriomethoxy)piperidin-4-yl]-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide?
The IUPAC name of 2,2,3,3,3-pentadeuterio-N-[1-(1,1-dideuterio-2-thiophen-2-ylethyl)-4-(trideuteriomethoxy)piperidin-4-yl]-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide (CID 59152773) is 2,2,3,3,3-pentadeuterio-N-[1-(1,1-dideuterio-2-thiophen-2-ylethyl)-4-(trideuteriomethoxy)piperidin-4-yl]-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide.
What is the SMILES notation for 2,2,3,3,3-pentadeuterio-N-[1-(1,1-dideuterio-2-thiophen-2-ylethyl)-4-(trideuteriomethoxy)piperidin-4-yl]-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide?
The canonical SMILES for 2,2,3,3,3-pentadeuterio-N-[1-(1,1-dideuterio-2-thiophen-2-ylethyl)-4-(trideuteriomethoxy)piperidin-4-yl]-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide is [2H]c1c([2H])c([2H])c(N(C(=O)C([2H])([2H])C([2H])([2H])[2H])C2(OC([2H])([2H])[2H])CCN(C([2H])([2H])Cc3cccs3)CC2)c([2H])c1[2H].
What is the InChIKey of 2,2,3,3,3-pentadeuterio-N-[1-(1,1-dideuterio-2-thiophen-2-ylethyl)-4-(trideuteriomethoxy)piperidin-4-yl]-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide?
The InChIKey is SLAXQMBUNKMKDL-SJVWJEJFSA-N. The full InChI is InChI=1S/C21H28N2O2S/c1-3-20(24)23(18-8-5-4-6-9-18)21(25-2)12-15-22(16-13-21)14-11-19-10-7-17-26-19/h4-10,17H,3,11-16H2,1-2H3/i1D3,2D3,3D2,4D,5D,6D,8D,9D,14D2.
What are the key properties of 2,2,3,3,3-pentadeuterio-N-[1-(1,1-dideuterio-2-thiophen-2-ylethyl)-4-(trideuteriomethoxy)piperidin-4-yl]-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide?
2,2,3,3,3-pentadeuterio-N-[1-(1,1-dideuterio-2-thiophen-2-ylethyl)-4-(trideuteriomethoxy)piperidin-4-yl]-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide has a molecular weight of 387.63 g/mol, XLogP of 4.17, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,3-pentadeuterio-N-[1-(1,1-dideuterio-2-thiophen-2-ylethyl)-4-(trideuteriomethoxy)piperidin-4-yl]-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide is sourced from PubChem (CID 59152773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).