3-(3,3,4,4,5,5-hexadeuteriohexoxy)-4-[1-(trideuteriomethyl)-3,6-dihydro-2H-pyridin-5-yl]-1,2,5-thiadiazole

C14H23N3OS — CID 164761812

IUPAC3-(3,3,4,4,5,5-hexadeuteriohexoxy)-4-[1-(trideuteriomethyl)-3,6-dihydro-2H-pyridin-5-yl]-1,2,5-thiadiazole
SMILES[2H]C([2H])([2H])N1CCC=C(c2nsnc2OCCC([2H])([2H])C([2H])([2H])C([2H])([2H])C)C1
InChIInChI=1S/C14H23N3OS/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12/h8H,3-7,9-11H2,1-2H3/i2D3,3D2,4D2,5D2
InChIKeyJOLJIIDDOBNFHW-GTRAZEJVSA-N
MW290.48 g/mol
LogP3.22
Rot. Bonds8

About 3-(3,3,4,4,5,5-hexadeuteriohexoxy)-4-[1-(trideuteriomethyl)-3,6-dihydro-2H-pyridin-5-yl]-1,2,5-thiadiazole

3-(3,3,4,4,5,5-hexadeuteriohexoxy)-4-[1-(trideuteriomethyl)-3,6-dihydro-2H-pyridin-5-yl]-1,2,5-thiadiazole (PubChem CID 164761812) has the molecular formula C14H23N3OS and a molecular weight of 290.48 g/mol. Its IUPAC name is 3-(3,3,4,4,5,5-hexadeuteriohexoxy)-4-[1-(trideuteriomethyl)-3,6-dihydro-2H-pyridin-5-yl]-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-(3,3,4,4,5,5-hexadeuteriohexoxy)-4-[1-(trideuteriomethyl)-3,6-dihydro-2H-pyridin-5-yl]-1,2,5-thiadiazole
PubChem CID164761812
Molecular FormulaC14H23N3OS
Molecular Weight290.48 g/mol
Exact Mass290.21
IUPAC Name3-(3,3,4,4,5,5-hexadeuteriohexoxy)-4-[1-(trideuteriomethyl)-3,6-dihydro-2H-pyridin-5-yl]-1,2,5-thiadiazole
SMILES[2H]C([2H])([2H])N1CCC=C(c2nsnc2OCCC([2H])([2H])C([2H])([2H])C([2H])([2H])C)C1
InChIInChI=1S/C14H23N3OS/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12/h8H,3-7,9-11H2,1-2H3/i2D3,3D2,4D2,5D2
InChIKeyJOLJIIDDOBNFHW-GTRAZEJVSA-N
XLogP3.22
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.48
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(3,3,4,4,5,5-hexadeuteriohexoxy)-4-[1-(trideuteriomethyl)-3,6-dihydro-2H-pyridin-5-yl]-1,2,5-thiadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3,3,4,4,5,5-hexadeuteriohexoxy)-4-[1-(trideuteriomethyl)-3,6-dihydro-2H-pyridin-5-yl]-1,2,5-thiadiazole?
The IUPAC name of 3-(3,3,4,4,5,5-hexadeuteriohexoxy)-4-[1-(trideuteriomethyl)-3,6-dihydro-2H-pyridin-5-yl]-1,2,5-thiadiazole (CID 164761812) is 3-(3,3,4,4,5,5-hexadeuteriohexoxy)-4-[1-(trideuteriomethyl)-3,6-dihydro-2H-pyridin-5-yl]-1,2,5-thiadiazole.
What is the SMILES notation for 3-(3,3,4,4,5,5-hexadeuteriohexoxy)-4-[1-(trideuteriomethyl)-3,6-dihydro-2H-pyridin-5-yl]-1,2,5-thiadiazole?
The canonical SMILES for 3-(3,3,4,4,5,5-hexadeuteriohexoxy)-4-[1-(trideuteriomethyl)-3,6-dihydro-2H-pyridin-5-yl]-1,2,5-thiadiazole is [2H]C([2H])([2H])N1CCC=C(c2nsnc2OCCC([2H])([2H])C([2H])([2H])C([2H])([2H])C)C1.
What is the InChIKey of 3-(3,3,4,4,5,5-hexadeuteriohexoxy)-4-[1-(trideuteriomethyl)-3,6-dihydro-2H-pyridin-5-yl]-1,2,5-thiadiazole?
The InChIKey is JOLJIIDDOBNFHW-GTRAZEJVSA-N. The full InChI is InChI=1S/C14H23N3OS/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12/h8H,3-7,9-11H2,1-2H3/i2D3,3D2,4D2,5D2.
What are the key properties of 3-(3,3,4,4,5,5-hexadeuteriohexoxy)-4-[1-(trideuteriomethyl)-3,6-dihydro-2H-pyridin-5-yl]-1,2,5-thiadiazole?
3-(3,3,4,4,5,5-hexadeuteriohexoxy)-4-[1-(trideuteriomethyl)-3,6-dihydro-2H-pyridin-5-yl]-1,2,5-thiadiazole has a molecular weight of 290.48 g/mol, XLogP of 3.22, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3,4,4,5,5-hexadeuteriohexoxy)-4-[1-(trideuteriomethyl)-3,6-dihydro-2H-pyridin-5-yl]-1,2,5-thiadiazole is sourced from PubChem (CID 164761812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).