3-N-[(Z)-4-[[4-[(dimethylamino)methyl]-2-pyridinyl]oxy]but-2-enyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine

C14H20N6O2S — CID 15961694

IUPAC3-N-[(Z)-4-[[4-[(dimethylamino)methyl]-2-pyridinyl]oxy]but-2-enyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine
SMILESCN(C)Cc1ccnc(OC/C=C\CNC2=NS(=O)N=C2N)c1
InChIInChI=1S/C14H20N6O2S/c1-20(2)10-11-5-7-16-12(9-11)22-8-4-3-6-17-14-13(15)18-23(21)19-14/h3-5,7,9H,6,8,10H2,1-2H3,(H2,15,18)(H,17,19)/b4-3-
InChIKeySAMIQTGHBCEWFY-ARJAWSKDSA-N
MW336.42 g/mol
LogP0.02
Rot. Bonds7

About 3-N-[(Z)-4-[[4-[(dimethylamino)methyl]-2-pyridinyl]oxy]but-2-enyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine

3-N-[(Z)-4-[[4-[(dimethylamino)methyl]-2-pyridinyl]oxy]but-2-enyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine (PubChem CID 15961694) has the molecular formula C14H20N6O2S and a molecular weight of 336.42 g/mol. Its IUPAC name is 3-N-[(Z)-4-[[4-[(dimethylamino)methyl]-2-pyridinyl]oxy]but-2-enyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine.

Molecular Properties

Compound Name3-N-[(Z)-4-[[4-[(dimethylamino)methyl]-2-pyridinyl]oxy]but-2-enyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine
PubChem CID15961694
Molecular FormulaC14H20N6O2S
Molecular Weight336.42 g/mol
Exact Mass336.14
IUPAC Name3-N-[(Z)-4-[[4-[(dimethylamino)methyl]-2-pyridinyl]oxy]but-2-enyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine
SMILESCN(C)Cc1ccnc(OC/C=C\CNC2=NS(=O)N=C2N)c1
InChIInChI=1S/C14H20N6O2S/c1-20(2)10-11-5-7-16-12(9-11)22-8-4-3-6-17-14-13(15)18-23(21)19-14/h3-5,7,9H,6,8,10H2,1-2H3,(H2,15,18)(H,17,19)/b4-3-
InChIKeySAMIQTGHBCEWFY-ARJAWSKDSA-N
XLogP0.02
TPSA105.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 50.02
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 3-N-[(Z)-4-[[4-[(dimethylamino)methyl]-2-pyridinyl]oxy]but-2-enyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine?
The IUPAC name of 3-N-[(Z)-4-[[4-[(dimethylamino)methyl]-2-pyridinyl]oxy]but-2-enyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine (CID 15961694) is 3-N-[(Z)-4-[[4-[(dimethylamino)methyl]-2-pyridinyl]oxy]but-2-enyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine.
What is the SMILES notation for 3-N-[(Z)-4-[[4-[(dimethylamino)methyl]-2-pyridinyl]oxy]but-2-enyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine?
The canonical SMILES for 3-N-[(Z)-4-[[4-[(dimethylamino)methyl]-2-pyridinyl]oxy]but-2-enyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine is CN(C)Cc1ccnc(OC/C=C\CNC2=NS(=O)N=C2N)c1.
What is the InChIKey of 3-N-[(Z)-4-[[4-[(dimethylamino)methyl]-2-pyridinyl]oxy]but-2-enyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine?
The InChIKey is SAMIQTGHBCEWFY-ARJAWSKDSA-N. The full InChI is InChI=1S/C14H20N6O2S/c1-20(2)10-11-5-7-16-12(9-11)22-8-4-3-6-17-14-13(15)18-23(21)19-14/h3-5,7,9H,6,8,10H2,1-2H3,(H2,15,18)(H,17,19)/b4-3-.
What are the key properties of 3-N-[(Z)-4-[[4-[(dimethylamino)methyl]-2-pyridinyl]oxy]but-2-enyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine?
3-N-[(Z)-4-[[4-[(dimethylamino)methyl]-2-pyridinyl]oxy]but-2-enyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine has a molecular weight of 336.42 g/mol, XLogP of 0.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(Z)-4-[[4-[(dimethylamino)methyl]-2-pyridinyl]oxy]but-2-enyl]-1-oxo-1,2,5-thiadiazole-3,4-diamine is sourced from PubChem (CID 15961694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).