3-N-benzyl-1-oxo-4-N-[3-[pyridin-2-yl(thiophen-2-ylmethyl)amino]propyl]-1,2,5-thiadiazole-3,4-diamine

C22H24N6OS2 — CID 44537345

IUPAC3-N-benzyl-1-oxo-4-N-[3-[pyridin-2-yl(thiophen-2-ylmethyl)amino]propyl]-1,2,5-thiadiazole-3,4-diamine
SMILESO=S1N=C(NCCCN(Cc2cccs2)c2ccccn2)C(NCc2ccccc2)=N1
InChIInChI=1S/C22H24N6OS2/c29-31-26-21(22(27-31)25-16-18-8-2-1-3-9-18)24-13-7-14-28(17-19-10-6-15-30-19)20-11-4-5-12-23-20/h1-6,8-12,15H,7,13-14,16-17H2,(H,24,26)(H,25,27)
InChIKeyBEXNIGHQEWEFKW-UHFFFAOYSA-N
MW452.61 g/mol
LogP3.31
Rot. Bonds9

About 3-N-benzyl-1-oxo-4-N-[3-[pyridin-2-yl(thiophen-2-ylmethyl)amino]propyl]-1,2,5-thiadiazole-3,4-diamine

3-N-benzyl-1-oxo-4-N-[3-[pyridin-2-yl(thiophen-2-ylmethyl)amino]propyl]-1,2,5-thiadiazole-3,4-diamine (PubChem CID 44537345) has the molecular formula C22H24N6OS2 and a molecular weight of 452.61 g/mol. Its IUPAC name is 3-N-benzyl-1-oxo-4-N-[3-[pyridin-2-yl(thiophen-2-ylmethyl)amino]propyl]-1,2,5-thiadiazole-3,4-diamine.

Molecular Properties

Compound Name3-N-benzyl-1-oxo-4-N-[3-[pyridin-2-yl(thiophen-2-ylmethyl)amino]propyl]-1,2,5-thiadiazole-3,4-diamine
PubChem CID44537345
Molecular FormulaC22H24N6OS2
Molecular Weight452.61 g/mol
Exact Mass452.15
IUPAC Name3-N-benzyl-1-oxo-4-N-[3-[pyridin-2-yl(thiophen-2-ylmethyl)amino]propyl]-1,2,5-thiadiazole-3,4-diamine
SMILESO=S1N=C(NCCCN(Cc2cccs2)c2ccccn2)C(NCc2ccccc2)=N1
InChIInChI=1S/C22H24N6OS2/c29-31-26-21(22(27-31)25-16-18-8-2-1-3-9-18)24-13-7-14-28(17-19-10-6-15-30-19)20-11-4-5-12-23-20/h1-6,8-12,15H,7,13-14,16-17H2,(H,24,26)(H,25,27)
InChIKeyBEXNIGHQEWEFKW-UHFFFAOYSA-N
XLogP3.31
TPSA81.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.61
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-N-benzyl-1-oxo-4-N-[3-[pyridin-2-yl(thiophen-2-ylmethyl)amino]propyl]-1,2,5-thiadiazole-3,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 7066
CID 7066
CID 24180707
CID 24180707
CID 10966027
CID 10966027
CID 5329324
CID 5329324
CID 5329325
CID 5329325
CID 5329327
CID 5329327
CID 71601389
CID 71601389
CID 135423771
CID 135423771
CID 135425186
CID 135425186
CID 13734
CID 13734
CID 67323
CID 67323
CID 124220259
CID 124220259

Frequently Asked Questions

What is the IUPAC name of 3-N-benzyl-1-oxo-4-N-[3-[pyridin-2-yl(thiophen-2-ylmethyl)amino]propyl]-1,2,5-thiadiazole-3,4-diamine?
The IUPAC name of 3-N-benzyl-1-oxo-4-N-[3-[pyridin-2-yl(thiophen-2-ylmethyl)amino]propyl]-1,2,5-thiadiazole-3,4-diamine (CID 44537345) is 3-N-benzyl-1-oxo-4-N-[3-[pyridin-2-yl(thiophen-2-ylmethyl)amino]propyl]-1,2,5-thiadiazole-3,4-diamine.
What is the SMILES notation for 3-N-benzyl-1-oxo-4-N-[3-[pyridin-2-yl(thiophen-2-ylmethyl)amino]propyl]-1,2,5-thiadiazole-3,4-diamine?
The canonical SMILES for 3-N-benzyl-1-oxo-4-N-[3-[pyridin-2-yl(thiophen-2-ylmethyl)amino]propyl]-1,2,5-thiadiazole-3,4-diamine is O=S1N=C(NCCCN(Cc2cccs2)c2ccccn2)C(NCc2ccccc2)=N1.
What is the InChIKey of 3-N-benzyl-1-oxo-4-N-[3-[pyridin-2-yl(thiophen-2-ylmethyl)amino]propyl]-1,2,5-thiadiazole-3,4-diamine?
The InChIKey is BEXNIGHQEWEFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6OS2/c29-31-26-21(22(27-31)25-16-18-8-2-1-3-9-18)24-13-7-14-28(17-19-10-6-15-30-19)20-11-4-5-12-23-20/h1-6,8-12,15H,7,13-14,16-17H2,(H,24,26)(H,25,27).
What are the key properties of 3-N-benzyl-1-oxo-4-N-[3-[pyridin-2-yl(thiophen-2-ylmethyl)amino]propyl]-1,2,5-thiadiazole-3,4-diamine?
3-N-benzyl-1-oxo-4-N-[3-[pyridin-2-yl(thiophen-2-ylmethyl)amino]propyl]-1,2,5-thiadiazole-3,4-diamine has a molecular weight of 452.61 g/mol, XLogP of 3.31, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-benzyl-1-oxo-4-N-[3-[pyridin-2-yl(thiophen-2-ylmethyl)amino]propyl]-1,2,5-thiadiazole-3,4-diamine is sourced from PubChem (CID 44537345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).