3,3,3-trideuterio-N-[1-(2,2-dideuterio-2-thiophen-2-ylethyl)-4-methoxypiperidin-4-yl]-N-phenylpropanamide

C21H28N2O2S — CID 59152834

IUPAC3,3,3-trideuterio-N-[1-(2,2-dideuterio-2-thiophen-2-ylethyl)-4-methoxypiperidin-4-yl]-N-phenylpropanamide
SMILES[2H]C([2H])([2H])CC(=O)N(c1ccccc1)C1(OC)CCN(CC([2H])([2H])c2cccs2)CC1
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/i1D3,11D2
InChIKeySLAXQMBUNKMKDL-JIZANVDTSA-N
MW377.56 g/mol
LogP4.17
Rot. Bonds8

About 3,3,3-trideuterio-N-[1-(2,2-dideuterio-2-thiophen-2-ylethyl)-4-methoxypiperidin-4-yl]-N-phenylpropanamide

3,3,3-trideuterio-N-[1-(2,2-dideuterio-2-thiophen-2-ylethyl)-4-methoxypiperidin-4-yl]-N-phenylpropanamide (PubChem CID 59152834) has the molecular formula C21H28N2O2S and a molecular weight of 377.56 g/mol. Its IUPAC name is 3,3,3-trideuterio-N-[1-(2,2-dideuterio-2-thiophen-2-ylethyl)-4-methoxypiperidin-4-yl]-N-phenylpropanamide.

Molecular Properties

Compound Name3,3,3-trideuterio-N-[1-(2,2-dideuterio-2-thiophen-2-ylethyl)-4-methoxypiperidin-4-yl]-N-phenylpropanamide
PubChem CID59152834
Molecular FormulaC21H28N2O2S
Molecular Weight377.56 g/mol
Exact Mass377.22
IUPAC Name3,3,3-trideuterio-N-[1-(2,2-dideuterio-2-thiophen-2-ylethyl)-4-methoxypiperidin-4-yl]-N-phenylpropanamide
SMILES[2H]C([2H])([2H])CC(=O)N(c1ccccc1)C1(OC)CCN(CC([2H])([2H])c2cccs2)CC1
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/i1D3,11D2
InChIKeySLAXQMBUNKMKDL-JIZANVDTSA-N
XLogP4.17
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.56
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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Related Compounds

2,2-dideuterio-N-[1-(2,2-dideuterio-2-thiophen-2-ylethyl)-4-methoxypiperidin-4-yl]-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide
CID 44621053
N-[1-[2,2-dideuterio-2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-methoxypiperidin-4-yl]-N-phenylpropanamide
CID 44621675
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
hexanedioic acid;N-[4-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide
CID 53340920
3-amino-N-[4-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide
CID 156786663
N-phenyl-N-[1-[1,1,2,2-tetradeuterio-2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(trideuteriomethoxy)piperidin-4-yl]propanamide
CID 44621641
N-[4-(methoxymethyl)-1-(2-thiophen-2-ylethyl)piperidin-4-yl]-N-phenylpropanamide;octadecanoic acid
CID 23299017
3,3,3-trideuterio-N-[1-(2,2-dideuterio-2-phenylethyl)piperidin-4-yl]-N-phenylpropanamide
CID 44621110
2-methoxy-N-phenyl-N-[2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]acetamide
CID 171479446
bis(methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate);hydrochloride
CID 68755108
methyl 1-(3-methoxy-3-oxopropyl)-4-(N-propanoylanilino)piperidine-4-carboxylate;2-methylprop-2-enoic acid
CID 53341592
methyl 3-[4-(methylperoxymethyl)-4-(N-propanoylanilino)piperidin-1-yl]propanoate
CID 89088772

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trideuterio-N-[1-(2,2-dideuterio-2-thiophen-2-ylethyl)-4-methoxypiperidin-4-yl]-N-phenylpropanamide?
The IUPAC name of 3,3,3-trideuterio-N-[1-(2,2-dideuterio-2-thiophen-2-ylethyl)-4-methoxypiperidin-4-yl]-N-phenylpropanamide (CID 59152834) is 3,3,3-trideuterio-N-[1-(2,2-dideuterio-2-thiophen-2-ylethyl)-4-methoxypiperidin-4-yl]-N-phenylpropanamide.
What is the SMILES notation for 3,3,3-trideuterio-N-[1-(2,2-dideuterio-2-thiophen-2-ylethyl)-4-methoxypiperidin-4-yl]-N-phenylpropanamide?
The canonical SMILES for 3,3,3-trideuterio-N-[1-(2,2-dideuterio-2-thiophen-2-ylethyl)-4-methoxypiperidin-4-yl]-N-phenylpropanamide is [2H]C([2H])([2H])CC(=O)N(c1ccccc1)C1(OC)CCN(CC([2H])([2H])c2cccs2)CC1.
What is the InChIKey of 3,3,3-trideuterio-N-[1-(2,2-dideuterio-2-thiophen-2-ylethyl)-4-methoxypiperidin-4-yl]-N-phenylpropanamide?
The InChIKey is SLAXQMBUNKMKDL-JIZANVDTSA-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/i1D3,11D2.
What are the key properties of 3,3,3-trideuterio-N-[1-(2,2-dideuterio-2-thiophen-2-ylethyl)-4-methoxypiperidin-4-yl]-N-phenylpropanamide?
3,3,3-trideuterio-N-[1-(2,2-dideuterio-2-thiophen-2-ylethyl)-4-methoxypiperidin-4-yl]-N-phenylpropanamide has a molecular weight of 377.56 g/mol, XLogP of 4.17, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trideuterio-N-[1-(2,2-dideuterio-2-thiophen-2-ylethyl)-4-methoxypiperidin-4-yl]-N-phenylpropanamide is sourced from PubChem (CID 59152834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).