3-(2-benzylsulfanylethoxy)-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole

C17H21N3OS2 — CID 19612561

IUPAC3-(2-benzylsulfanylethoxy)-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole
SMILESCN1CCC=C(c2nsnc2OCCSCc2ccccc2)C1
InChIInChI=1S/C17H21N3OS2/c1-20-9-5-8-15(12-20)16-17(19-23-18-16)21-10-11-22-13-14-6-3-2-4-7-14/h2-4,6-8H,5,9-13H2,1H3
InChIKeyFNXHBSDAVXQJJK-UHFFFAOYSA-N
MW347.51 g/mol
LogP3.57
Rot. Bonds7

About 3-(2-benzylsulfanylethoxy)-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole

3-(2-benzylsulfanylethoxy)-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole (PubChem CID 19612561) has the molecular formula C17H21N3OS2 and a molecular weight of 347.51 g/mol. Its IUPAC name is 3-(2-benzylsulfanylethoxy)-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-(2-benzylsulfanylethoxy)-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole
PubChem CID19612561
Molecular FormulaC17H21N3OS2
Molecular Weight347.51 g/mol
Exact Mass347.11
IUPAC Name3-(2-benzylsulfanylethoxy)-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole
SMILESCN1CCC=C(c2nsnc2OCCSCc2ccccc2)C1
InChIInChI=1S/C17H21N3OS2/c1-20-9-5-8-15(12-20)16-17(19-23-18-16)21-10-11-22-13-14-6-3-2-4-7-14/h2-4,6-8H,5,9-13H2,1H3
InChIKeyFNXHBSDAVXQJJK-UHFFFAOYSA-N
XLogP3.57
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.51
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(2-benzylsulfanylethoxy)-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole?
The IUPAC name of 3-(2-benzylsulfanylethoxy)-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole (CID 19612561) is 3-(2-benzylsulfanylethoxy)-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole.
What is the SMILES notation for 3-(2-benzylsulfanylethoxy)-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole?
The canonical SMILES for 3-(2-benzylsulfanylethoxy)-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole is CN1CCC=C(c2nsnc2OCCSCc2ccccc2)C1.
What is the InChIKey of 3-(2-benzylsulfanylethoxy)-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole?
The InChIKey is FNXHBSDAVXQJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS2/c1-20-9-5-8-15(12-20)16-17(19-23-18-16)21-10-11-22-13-14-6-3-2-4-7-14/h2-4,6-8H,5,9-13H2,1H3.
What are the key properties of 3-(2-benzylsulfanylethoxy)-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole?
3-(2-benzylsulfanylethoxy)-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole has a molecular weight of 347.51 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-benzylsulfanylethoxy)-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole is sourced from PubChem (CID 19612561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).