5-(2-ethoxyanilino)-3-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione

C21H26N6OS2 — CID 17473707

IUPAC5-(2-ethoxyanilino)-3-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione
SMILESCCOc1ccccc1Nc1nn(CN2CCN(Cc3ccccn3)CC2)c(=S)s1
InChIInChI=1S/C21H26N6OS2/c1-2-28-19-9-4-3-8-18(19)23-20-24-27(21(29)30-20)16-26-13-11-25(12-14-26)15-17-7-5-6-10-22-17/h3-10H,2,11-16H2,1H3,(H,23,24)
InChIKeyIPRDODNILYYFDE-UHFFFAOYSA-N
MW442.61 g/mol
LogP3.99
Rot. Bonds8

About 5-(2-ethoxyanilino)-3-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione

5-(2-ethoxyanilino)-3-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione (PubChem CID 17473707) has the molecular formula C21H26N6OS2 and a molecular weight of 442.61 g/mol. Its IUPAC name is 5-(2-ethoxyanilino)-3-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(2-ethoxyanilino)-3-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione
PubChem CID17473707
Molecular FormulaC21H26N6OS2
Molecular Weight442.61 g/mol
Exact Mass442.16
IUPAC Name5-(2-ethoxyanilino)-3-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione
SMILESCCOc1ccccc1Nc1nn(CN2CCN(Cc3ccccn3)CC2)c(=S)s1
InChIInChI=1S/C21H26N6OS2/c1-2-28-19-9-4-3-8-18(19)23-20-24-27(21(29)30-20)16-26-13-11-25(12-14-26)15-17-7-5-6-10-22-17/h3-10H,2,11-16H2,1H3,(H,23,24)
InChIKeyIPRDODNILYYFDE-UHFFFAOYSA-N
XLogP3.99
TPSA58.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.61
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-ethoxyanilino)-3-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(2-ethoxyanilino)-3-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione (CID 17473707) is 5-(2-ethoxyanilino)-3-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(2-ethoxyanilino)-3-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(2-ethoxyanilino)-3-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione is CCOc1ccccc1Nc1nn(CN2CCN(Cc3ccccn3)CC2)c(=S)s1.
What is the InChIKey of 5-(2-ethoxyanilino)-3-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione?
The InChIKey is IPRDODNILYYFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6OS2/c1-2-28-19-9-4-3-8-18(19)23-20-24-27(21(29)30-20)16-26-13-11-25(12-14-26)15-17-7-5-6-10-22-17/h3-10H,2,11-16H2,1H3,(H,23,24).
What are the key properties of 5-(2-ethoxyanilino)-3-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione?
5-(2-ethoxyanilino)-3-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione has a molecular weight of 442.61 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethoxyanilino)-3-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 17473707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).