1-oxo-3-N-[(E)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]-1,2,5-thiadiazole-3,4-diamine

C17H24N6O2S — CID 15961687

IUPAC1-oxo-3-N-[(E)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]-1,2,5-thiadiazole-3,4-diamine
SMILESNC1=NS(=O)N=C1NC/C=C/COc1cc(CN2CCCCC2)ccn1
InChIInChI=1S/C17H24N6O2S/c18-16-17(22-26(24)21-16)20-7-2-5-11-25-15-12-14(6-8-19-15)13-23-9-3-1-4-10-23/h2,5-6,8,12H,1,3-4,7,9-11,13H2,(H2,18,21)(H,20,22)/b5-2+
InChIKeyFREFVQDHTGTCTB-GORDUTHDSA-N
MW376.49 g/mol
LogP0.94
Rot. Bonds7

About 1-oxo-3-N-[(E)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]-1,2,5-thiadiazole-3,4-diamine

1-oxo-3-N-[(E)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]-1,2,5-thiadiazole-3,4-diamine (PubChem CID 15961687) has the molecular formula C17H24N6O2S and a molecular weight of 376.49 g/mol. Its IUPAC name is 1-oxo-3-N-[(E)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]-1,2,5-thiadiazole-3,4-diamine.

Molecular Properties

Compound Name1-oxo-3-N-[(E)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]-1,2,5-thiadiazole-3,4-diamine
PubChem CID15961687
Molecular FormulaC17H24N6O2S
Molecular Weight376.49 g/mol
Exact Mass376.17
IUPAC Name1-oxo-3-N-[(E)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]-1,2,5-thiadiazole-3,4-diamine
SMILESNC1=NS(=O)N=C1NC/C=C/COc1cc(CN2CCCCC2)ccn1
InChIInChI=1S/C17H24N6O2S/c18-16-17(22-26(24)21-16)20-7-2-5-11-25-15-12-14(6-8-19-15)13-23-9-3-1-4-10-23/h2,5-6,8,12H,1,3-4,7,9-11,13H2,(H2,18,21)(H,20,22)/b5-2+
InChIKeyFREFVQDHTGTCTB-GORDUTHDSA-N
XLogP0.94
TPSA105.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-3-N-[(E)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]-1,2,5-thiadiazole-3,4-diamine?
The IUPAC name of 1-oxo-3-N-[(E)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]-1,2,5-thiadiazole-3,4-diamine (CID 15961687) is 1-oxo-3-N-[(E)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]-1,2,5-thiadiazole-3,4-diamine.
What is the SMILES notation for 1-oxo-3-N-[(E)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]-1,2,5-thiadiazole-3,4-diamine?
The canonical SMILES for 1-oxo-3-N-[(E)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]-1,2,5-thiadiazole-3,4-diamine is NC1=NS(=O)N=C1NC/C=C/COc1cc(CN2CCCCC2)ccn1.
What is the InChIKey of 1-oxo-3-N-[(E)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]-1,2,5-thiadiazole-3,4-diamine?
The InChIKey is FREFVQDHTGTCTB-GORDUTHDSA-N. The full InChI is InChI=1S/C17H24N6O2S/c18-16-17(22-26(24)21-16)20-7-2-5-11-25-15-12-14(6-8-19-15)13-23-9-3-1-4-10-23/h2,5-6,8,12H,1,3-4,7,9-11,13H2,(H2,18,21)(H,20,22)/b5-2+.
What are the key properties of 1-oxo-3-N-[(E)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]-1,2,5-thiadiazole-3,4-diamine?
1-oxo-3-N-[(E)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]-1,2,5-thiadiazole-3,4-diamine has a molecular weight of 376.49 g/mol, XLogP of 0.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-3-N-[(E)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]-1,2,5-thiadiazole-3,4-diamine is sourced from PubChem (CID 15961687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).