3-[pyridin-3-ylmethyl-[[5-(2-pyridin-2-ylquinolin-4-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]amino]propanenitrile

C26H21N7OS — CID 4965706

About 3-[pyridin-3-ylmethyl-[[5-(2-pyridin-2-ylquinolin-4-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]amino]propanenitrile

3-[pyridin-3-ylmethyl-[[5-(2-pyridin-2-ylquinolin-4-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]amino]propanenitrile (PubChem CID 4965706) has the molecular formula C26H21N7OS and a molecular weight of 479.57 g/mol. Its IUPAC name is 3-[pyridin-3-ylmethyl-[[5-(2-pyridin-2-ylquinolin-4-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]amino]propanenitrile.

Molecular Properties

• Compound Name: 3-[pyridin-3-ylmethyl-[[5-(2-pyridin-2-ylquinolin-4-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]amino]propanenitrile
• PubChem CID: 4965706
• Molecular Formula: C26H21N7OS
• Molecular Weight: 479.57 g/mol
• Exact Mass: 479.15
• IUPAC Name: 3-[pyridin-3-ylmethyl-[[5-(2-pyridin-2-ylquinolin-4-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]amino]propanenitrile
• SMILES: N#CCCN(Cc1cccnc1)Cn1nc(-c2cc(-c3ccccn3)nc3ccccc23)oc1=S
• InChI: InChI=1S/C26H21N7OS/c27-11-6-14-32(17-19-7-5-12-28-16-19)18-33-26(35)34-25(31-33)21-15-24(23-10-3-4-13-29-23)30-22-9-2-1-8-20(21)22/h1-5,7-10,12-13,15-16H,6,14,17-18H2
• InChIKey: CHOWKBMOEQFJKD-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 96.66 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.57
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[pyridin-3-ylmethyl-[[5-(2-pyridin-2-ylquinolin-4-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]amino]propanenitrile?

The IUPAC name of 3-[pyridin-3-ylmethyl-[[5-(2-pyridin-2-ylquinolin-4-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]amino]propanenitrile (CID 4965706) is 3-[pyridin-3-ylmethyl-[[5-(2-pyridin-2-ylquinolin-4-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]amino]propanenitrile.

What is the SMILES notation for 3-[pyridin-3-ylmethyl-[[5-(2-pyridin-2-ylquinolin-4-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]amino]propanenitrile?

The canonical SMILES for 3-[pyridin-3-ylmethyl-[[5-(2-pyridin-2-ylquinolin-4-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]amino]propanenitrile is N#CCCN(Cc1cccnc1)Cn1nc(-c2cc(-c3ccccn3)nc3ccccc23)oc1=S.

What is the InChIKey of 3-[pyridin-3-ylmethyl-[[5-(2-pyridin-2-ylquinolin-4-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]amino]propanenitrile?

The InChIKey is CHOWKBMOEQFJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N7OS/c27-11-6-14-32(17-19-7-5-12-28-16-19)18-33-26(35)34-25(31-33)21-15-24(23-10-3-4-13-29-23)30-22-9-2-1-8-20(21)22/h1-5,7-10,12-13,15-16H,6,14,17-18H2.

What are the key properties of 3-[pyridin-3-ylmethyl-[[5-(2-pyridin-2-ylquinolin-4-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]amino]propanenitrile?

3-[pyridin-3-ylmethyl-[[5-(2-pyridin-2-ylquinolin-4-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]amino]propanenitrile has a molecular weight of 479.57 g/mol, XLogP of 5.25, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[pyridin-3-ylmethyl-[[5-(2-pyridin-2-ylquinolin-4-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]amino]propanenitrile is sourced from PubChem (CID 4965706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).