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

C25H40Cl2N6O4S2 — CID 160922700

IUPAC3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-[3-[3-[3-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]oxy]propoxy]propoxy]propoxy]-1,2,5-thiadiazole;dihydrochloride
SMILESCN1CCC=C(c2nsnc2OCCCOCCCOCCCOc2nsnc2C2=CCCN(C)C2)C1.Cl.Cl
InChIInChI=1S/C25H38N6O4S2.2ClH/c1-30-10-3-8-20(18-30)22-24(28-36-26-22)34-16-6-14-32-12-5-13-33-15-7-17-35-25-23(27-37-29-25)21-9-4-11-31(2)19-21;;/h8-9H,3-7,10-19H2,1-2H3;2*1H
InChIKeySSFWCRITKDGPGQ-UHFFFAOYSA-N
MW623.67 g/mol
LogP4.33
Rot. Bonds16

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

3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-[3-[3-[3-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]oxy]propoxy]propoxy]propoxy]-1,2,5-thiadiazole;dihydrochloride (PubChem CID 160922700) has the molecular formula C25H40Cl2N6O4S2 and a molecular weight of 623.67 g/mol. Its IUPAC name is 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-[3-[3-[3-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]oxy]propoxy]propoxy]propoxy]-1,2,5-thiadiazole;dihydrochloride.

Molecular Properties

Compound Name3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-[3-[3-[3-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]oxy]propoxy]propoxy]propoxy]-1,2,5-thiadiazole;dihydrochloride
PubChem CID160922700
Molecular FormulaC25H40Cl2N6O4S2
Molecular Weight623.67 g/mol
Exact Mass622.19
IUPAC Name3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-[3-[3-[3-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]oxy]propoxy]propoxy]propoxy]-1,2,5-thiadiazole;dihydrochloride
SMILESCN1CCC=C(c2nsnc2OCCCOCCCOCCCOc2nsnc2C2=CCCN(C)C2)C1.Cl.Cl
InChIInChI=1S/C25H38N6O4S2.2ClH/c1-30-10-3-8-20(18-30)22-24(28-36-26-22)34-16-6-14-32-12-5-13-33-15-7-17-35-25-23(27-37-29-25)21-9-4-11-31(2)19-21;;/h8-9H,3-7,10-19H2,1-2H3;2*1H
InChIKeySSFWCRITKDGPGQ-UHFFFAOYSA-N
XLogP4.33
TPSA94.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.67
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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-[3-[3-[3-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]oxy]propoxy]propoxy]propoxy]-1,2,5-thiadiazole;dihydrochloride?
The IUPAC name of 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-[3-[3-[3-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]oxy]propoxy]propoxy]propoxy]-1,2,5-thiadiazole;dihydrochloride (CID 160922700) is 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-[3-[3-[3-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]oxy]propoxy]propoxy]propoxy]-1,2,5-thiadiazole;dihydrochloride.
What is the SMILES notation for 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-[3-[3-[3-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]oxy]propoxy]propoxy]propoxy]-1,2,5-thiadiazole;dihydrochloride?
The canonical SMILES for 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-[3-[3-[3-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]oxy]propoxy]propoxy]propoxy]-1,2,5-thiadiazole;dihydrochloride is CN1CCC=C(c2nsnc2OCCCOCCCOCCCOc2nsnc2C2=CCCN(C)C2)C1.Cl.Cl.
What is the InChIKey of 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-[3-[3-[3-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]oxy]propoxy]propoxy]propoxy]-1,2,5-thiadiazole;dihydrochloride?
The InChIKey is SSFWCRITKDGPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N6O4S2.2ClH/c1-30-10-3-8-20(18-30)22-24(28-36-26-22)34-16-6-14-32-12-5-13-33-15-7-17-35-25-23(27-37-29-25)21-9-4-11-31(2)19-21;;/h8-9H,3-7,10-19H2,1-2H3;2*1H.
What are the key properties of 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-[3-[3-[3-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]oxy]propoxy]propoxy]propoxy]-1,2,5-thiadiazole;dihydrochloride?
3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-[3-[3-[3-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]oxy]propoxy]propoxy]propoxy]-1,2,5-thiadiazole;dihydrochloride has a molecular weight of 623.67 g/mol, XLogP of 4.33, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-[3-[3-[3-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]oxy]propoxy]propoxy]propoxy]-1,2,5-thiadiazole;dihydrochloride is sourced from PubChem (CID 160922700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).