5-(2-pyridin-2-ylquinolin-4-yl)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione

C25H22N8OS — CID 2573879

IUPAC5-(2-pyridin-2-ylquinolin-4-yl)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
SMILESS=c1oc(-c2cc(-c3ccccn3)nc3ccccc23)nn1CN1CCN(c2ncccn2)CC1
InChIInChI=1S/C25H22N8OS/c35-25-33(17-31-12-14-32(15-13-31)24-27-10-5-11-28-24)30-23(34-25)19-16-22(21-8-3-4-9-26-21)29-20-7-2-1-6-18(19)20/h1-11,16H,12-15,17H2
InChIKeyLGNPKXCSKWRWSZ-UHFFFAOYSA-N
MW482.57 g/mol
LogP4.05
Rot. Bonds5

About 5-(2-pyridin-2-ylquinolin-4-yl)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione

5-(2-pyridin-2-ylquinolin-4-yl)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione (PubChem CID 2573879) has the molecular formula C25H22N8OS and a molecular weight of 482.57 g/mol. Its IUPAC name is 5-(2-pyridin-2-ylquinolin-4-yl)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(2-pyridin-2-ylquinolin-4-yl)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
PubChem CID2573879
Molecular FormulaC25H22N8OS
Molecular Weight482.57 g/mol
Exact Mass482.16
IUPAC Name5-(2-pyridin-2-ylquinolin-4-yl)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
SMILESS=c1oc(-c2cc(-c3ccccn3)nc3ccccc23)nn1CN1CCN(c2ncccn2)CC1
InChIInChI=1S/C25H22N8OS/c35-25-33(17-31-12-14-32(15-13-31)24-27-10-5-11-28-24)30-23(34-25)19-16-22(21-8-3-4-9-26-21)29-20-7-2-1-6-18(19)20/h1-11,16H,12-15,17H2
InChIKeyLGNPKXCSKWRWSZ-UHFFFAOYSA-N
XLogP4.05
TPSA89.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.57
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-pyridin-2-ylquinolin-4-yl)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(2-pyridin-2-ylquinolin-4-yl)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione (CID 2573879) is 5-(2-pyridin-2-ylquinolin-4-yl)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(2-pyridin-2-ylquinolin-4-yl)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(2-pyridin-2-ylquinolin-4-yl)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione is S=c1oc(-c2cc(-c3ccccn3)nc3ccccc23)nn1CN1CCN(c2ncccn2)CC1.
What is the InChIKey of 5-(2-pyridin-2-ylquinolin-4-yl)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione?
The InChIKey is LGNPKXCSKWRWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N8OS/c35-25-33(17-31-12-14-32(15-13-31)24-27-10-5-11-28-24)30-23(34-25)19-16-22(21-8-3-4-9-26-21)29-20-7-2-1-6-18(19)20/h1-11,16H,12-15,17H2.
What are the key properties of 5-(2-pyridin-2-ylquinolin-4-yl)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione?
5-(2-pyridin-2-ylquinolin-4-yl)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione has a molecular weight of 482.57 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-pyridin-2-ylquinolin-4-yl)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 2573879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).