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

C22H21N5OS — CID 2099913

IUPAC3-(piperidin-1-ylmethyl)-5-(2-pyridin-2-ylquinolin-4-yl)-1,3,4-oxadiazole-2-thione
SMILESS=c1oc(-c2cc(-c3ccccn3)nc3ccccc23)nn1CN1CCCCC1
InChIInChI=1S/C22H21N5OS/c29-22-27(15-26-12-6-1-7-13-26)25-21(28-22)17-14-20(19-10-4-5-11-23-19)24-18-9-3-2-8-16(17)18/h2-5,8-11,14H,1,6-7,12-13,15H2
InChIKeyIDZKFEVSHTWSRA-UHFFFAOYSA-N
MW403.51 g/mol
LogP4.93
Rot. Bonds4

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

3-(piperidin-1-ylmethyl)-5-(2-pyridin-2-ylquinolin-4-yl)-1,3,4-oxadiazole-2-thione (PubChem CID 2099913) has the molecular formula C22H21N5OS and a molecular weight of 403.51 g/mol. Its IUPAC name is 3-(piperidin-1-ylmethyl)-5-(2-pyridin-2-ylquinolin-4-yl)-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name3-(piperidin-1-ylmethyl)-5-(2-pyridin-2-ylquinolin-4-yl)-1,3,4-oxadiazole-2-thione
PubChem CID2099913
Molecular FormulaC22H21N5OS
Molecular Weight403.51 g/mol
Exact Mass403.15
IUPAC Name3-(piperidin-1-ylmethyl)-5-(2-pyridin-2-ylquinolin-4-yl)-1,3,4-oxadiazole-2-thione
SMILESS=c1oc(-c2cc(-c3ccccn3)nc3ccccc23)nn1CN1CCCCC1
InChIInChI=1S/C22H21N5OS/c29-22-27(15-26-12-6-1-7-13-26)25-21(28-22)17-14-20(19-10-4-5-11-23-19)24-18-9-3-2-8-16(17)18/h2-5,8-11,14H,1,6-7,12-13,15H2
InChIKeyIDZKFEVSHTWSRA-UHFFFAOYSA-N
XLogP4.93
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(piperidin-1-ylmethyl)-5-(2-pyridin-2-ylquinolin-4-yl)-1,3,4-oxadiazole-2-thione?
The IUPAC name of 3-(piperidin-1-ylmethyl)-5-(2-pyridin-2-ylquinolin-4-yl)-1,3,4-oxadiazole-2-thione (CID 2099913) is 3-(piperidin-1-ylmethyl)-5-(2-pyridin-2-ylquinolin-4-yl)-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 3-(piperidin-1-ylmethyl)-5-(2-pyridin-2-ylquinolin-4-yl)-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 3-(piperidin-1-ylmethyl)-5-(2-pyridin-2-ylquinolin-4-yl)-1,3,4-oxadiazole-2-thione is S=c1oc(-c2cc(-c3ccccn3)nc3ccccc23)nn1CN1CCCCC1.
What is the InChIKey of 3-(piperidin-1-ylmethyl)-5-(2-pyridin-2-ylquinolin-4-yl)-1,3,4-oxadiazole-2-thione?
The InChIKey is IDZKFEVSHTWSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5OS/c29-22-27(15-26-12-6-1-7-13-26)25-21(28-22)17-14-20(19-10-4-5-11-23-19)24-18-9-3-2-8-16(17)18/h2-5,8-11,14H,1,6-7,12-13,15H2.
What are the key properties of 3-(piperidin-1-ylmethyl)-5-(2-pyridin-2-ylquinolin-4-yl)-1,3,4-oxadiazole-2-thione?
3-(piperidin-1-ylmethyl)-5-(2-pyridin-2-ylquinolin-4-yl)-1,3,4-oxadiazole-2-thione has a molecular weight of 403.51 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(piperidin-1-ylmethyl)-5-(2-pyridin-2-ylquinolin-4-yl)-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 2099913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).