3-(morpholin-4-ylmethyl)-5-(2-pyridin-2-ylquinolin-4-yl)-1,3,4-oxadiazole-2-thione

C21H19N5O2S — CID 2552356

IUPAC3-(morpholin-4-ylmethyl)-5-(2-pyridin-2-ylquinolin-4-yl)-1,3,4-oxadiazole-2-thione
SMILESS=c1oc(-c2cc(-c3ccccn3)nc3ccccc23)nn1CN1CCOCC1
InChIInChI=1S/C21H19N5O2S/c29-21-26(14-25-9-11-27-12-10-25)24-20(28-21)16-13-19(18-7-3-4-8-22-18)23-17-6-2-1-5-15(16)17/h1-8,13H,9-12,14H2
InChIKeyMRAJCPDBXGWYDS-UHFFFAOYSA-N
MW405.48 g/mol
LogP3.77
Rot. Bonds4

About 3-(morpholin-4-ylmethyl)-5-(2-pyridin-2-ylquinolin-4-yl)-1,3,4-oxadiazole-2-thione

3-(morpholin-4-ylmethyl)-5-(2-pyridin-2-ylquinolin-4-yl)-1,3,4-oxadiazole-2-thione (PubChem CID 2552356) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 g/mol. Its IUPAC name is 3-(morpholin-4-ylmethyl)-5-(2-pyridin-2-ylquinolin-4-yl)-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name3-(morpholin-4-ylmethyl)-5-(2-pyridin-2-ylquinolin-4-yl)-1,3,4-oxadiazole-2-thione
PubChem CID2552356
Molecular FormulaC21H19N5O2S
Molecular Weight405.48 g/mol
Exact Mass405.13
IUPAC Name3-(morpholin-4-ylmethyl)-5-(2-pyridin-2-ylquinolin-4-yl)-1,3,4-oxadiazole-2-thione
SMILESS=c1oc(-c2cc(-c3ccccn3)nc3ccccc23)nn1CN1CCOCC1
InChIInChI=1S/C21H19N5O2S/c29-21-26(14-25-9-11-27-12-10-25)24-20(28-21)16-13-19(18-7-3-4-8-22-18)23-17-6-2-1-5-15(16)17/h1-8,13H,9-12,14H2
InChIKeyMRAJCPDBXGWYDS-UHFFFAOYSA-N
XLogP3.77
TPSA69.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 3-(morpholin-4-ylmethyl)-5-(2-pyridin-2-ylquinolin-4-yl)-1,3,4-oxadiazole-2-thione?
The IUPAC name of 3-(morpholin-4-ylmethyl)-5-(2-pyridin-2-ylquinolin-4-yl)-1,3,4-oxadiazole-2-thione (CID 2552356) is 3-(morpholin-4-ylmethyl)-5-(2-pyridin-2-ylquinolin-4-yl)-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 3-(morpholin-4-ylmethyl)-5-(2-pyridin-2-ylquinolin-4-yl)-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 3-(morpholin-4-ylmethyl)-5-(2-pyridin-2-ylquinolin-4-yl)-1,3,4-oxadiazole-2-thione is S=c1oc(-c2cc(-c3ccccn3)nc3ccccc23)nn1CN1CCOCC1.
What is the InChIKey of 3-(morpholin-4-ylmethyl)-5-(2-pyridin-2-ylquinolin-4-yl)-1,3,4-oxadiazole-2-thione?
The InChIKey is MRAJCPDBXGWYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S/c29-21-26(14-25-9-11-27-12-10-25)24-20(28-21)16-13-19(18-7-3-4-8-22-18)23-17-6-2-1-5-15(16)17/h1-8,13H,9-12,14H2.
What are the key properties of 3-(morpholin-4-ylmethyl)-5-(2-pyridin-2-ylquinolin-4-yl)-1,3,4-oxadiazole-2-thione?
3-(morpholin-4-ylmethyl)-5-(2-pyridin-2-ylquinolin-4-yl)-1,3,4-oxadiazole-2-thione has a molecular weight of 405.48 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(morpholin-4-ylmethyl)-5-(2-pyridin-2-ylquinolin-4-yl)-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 2552356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).