3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-[5-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]oxy]pentoxy]-1,2,5-thiadiazole

C21H30N6O2S2 — CID 11734201

IUPAC3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-[5-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]oxy]pentoxy]-1,2,5-thiadiazole
SMILESCN1CCC=C(c2nsnc2OCCCCCOc2nsnc2C2=CCCN(C)C2)C1
InChIInChI=1S/C21H30N6O2S2/c1-26-10-6-8-16(14-26)18-20(24-30-22-18)28-12-4-3-5-13-29-21-19(23-31-25-21)17-9-7-11-27(2)15-17/h8-9H,3-7,10-15H2,1-2H3
InChIKeyWBZIYZPKFOADIJ-UHFFFAOYSA-N
MW462.65 g/mol
LogP3.46
Rot. Bonds10

About 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-[5-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]oxy]pentoxy]-1,2,5-thiadiazole

3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-[5-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]oxy]pentoxy]-1,2,5-thiadiazole (PubChem CID 11734201) has the molecular formula C21H30N6O2S2 and a molecular weight of 462.65 g/mol. Its IUPAC name is 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-[5-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]oxy]pentoxy]-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-[5-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]oxy]pentoxy]-1,2,5-thiadiazole
PubChem CID11734201
Molecular FormulaC21H30N6O2S2
Molecular Weight462.65 g/mol
Exact Mass462.19
IUPAC Name3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-[5-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]oxy]pentoxy]-1,2,5-thiadiazole
SMILESCN1CCC=C(c2nsnc2OCCCCCOc2nsnc2C2=CCCN(C)C2)C1
InChIInChI=1S/C21H30N6O2S2/c1-26-10-6-8-16(14-26)18-20(24-30-22-18)28-12-4-3-5-13-29-21-19(23-31-25-21)17-9-7-11-27(2)15-17/h8-9H,3-7,10-15H2,1-2H3
InChIKeyWBZIYZPKFOADIJ-UHFFFAOYSA-N
XLogP3.46
TPSA76.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.65
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-[5-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]oxy]pentoxy]-1,2,5-thiadiazole?
The IUPAC name of 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-[5-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]oxy]pentoxy]-1,2,5-thiadiazole (CID 11734201) is 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-[5-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]oxy]pentoxy]-1,2,5-thiadiazole.
What is the SMILES notation for 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-[5-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]oxy]pentoxy]-1,2,5-thiadiazole?
The canonical SMILES for 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-[5-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]oxy]pentoxy]-1,2,5-thiadiazole is CN1CCC=C(c2nsnc2OCCCCCOc2nsnc2C2=CCCN(C)C2)C1.
What is the InChIKey of 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-[5-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]oxy]pentoxy]-1,2,5-thiadiazole?
The InChIKey is WBZIYZPKFOADIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2S2/c1-26-10-6-8-16(14-26)18-20(24-30-22-18)28-12-4-3-5-13-29-21-19(23-31-25-21)17-9-7-11-27(2)15-17/h8-9H,3-7,10-15H2,1-2H3.
What are the key properties of 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-[5-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]oxy]pentoxy]-1,2,5-thiadiazole?
3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-[5-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]oxy]pentoxy]-1,2,5-thiadiazole has a molecular weight of 462.65 g/mol, XLogP of 3.46, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-[5-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]oxy]pentoxy]-1,2,5-thiadiazole is sourced from PubChem (CID 11734201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).