3-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-(2-pyridin-2-ylquinolin-4-yl)-1,3,4-oxadiazole-2-thione

C23H23N5O2S — CID 2546701

IUPAC3-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-(2-pyridin-2-ylquinolin-4-yl)-1,3,4-oxadiazole-2-thione
SMILESC[C@@H]1CN(Cn2nc(-c3cc(-c4ccccn4)nc4ccccc34)oc2=S)C[C@@H](C)O1
InChIInChI=1S/C23H23N5O2S/c1-15-12-27(13-16(2)29-15)14-28-23(31)30-22(26-28)18-11-21(20-9-5-6-10-24-20)25-19-8-4-3-7-17(18)19/h3-11,15-16H,12-14H2,1-2H3/t15-,16-/m1/s1
InChIKeyPIZLIVGAKPADGT-HZPDHXFCSA-N
MW433.54 g/mol
LogP4.55
Rot. Bonds4

About 3-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-(2-pyridin-2-ylquinolin-4-yl)-1,3,4-oxadiazole-2-thione

3-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-(2-pyridin-2-ylquinolin-4-yl)-1,3,4-oxadiazole-2-thione (PubChem CID 2546701) has the molecular formula C23H23N5O2S and a molecular weight of 433.54 g/mol. Its IUPAC name is 3-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-(2-pyridin-2-ylquinolin-4-yl)-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name3-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-(2-pyridin-2-ylquinolin-4-yl)-1,3,4-oxadiazole-2-thione
PubChem CID2546701
Molecular FormulaC23H23N5O2S
Molecular Weight433.54 g/mol
Exact Mass433.16
IUPAC Name3-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-(2-pyridin-2-ylquinolin-4-yl)-1,3,4-oxadiazole-2-thione
SMILESC[C@@H]1CN(Cn2nc(-c3cc(-c4ccccn4)nc4ccccc34)oc2=S)C[C@@H](C)O1
InChIInChI=1S/C23H23N5O2S/c1-15-12-27(13-16(2)29-15)14-28-23(31)30-22(26-28)18-11-21(20-9-5-6-10-24-20)25-19-8-4-3-7-17(18)19/h3-11,15-16H,12-14H2,1-2H3/t15-,16-/m1/s1
InChIKeyPIZLIVGAKPADGT-HZPDHXFCSA-N
XLogP4.55
TPSA69.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 54.55
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-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-(2-pyridin-2-ylquinolin-4-yl)-1,3,4-oxadiazole-2-thione?
The IUPAC name of 3-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-(2-pyridin-2-ylquinolin-4-yl)-1,3,4-oxadiazole-2-thione (CID 2546701) is 3-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-(2-pyridin-2-ylquinolin-4-yl)-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 3-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-(2-pyridin-2-ylquinolin-4-yl)-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 3-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-(2-pyridin-2-ylquinolin-4-yl)-1,3,4-oxadiazole-2-thione is C[C@@H]1CN(Cn2nc(-c3cc(-c4ccccn4)nc4ccccc34)oc2=S)C[C@@H](C)O1.
What is the InChIKey of 3-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-(2-pyridin-2-ylquinolin-4-yl)-1,3,4-oxadiazole-2-thione?
The InChIKey is PIZLIVGAKPADGT-HZPDHXFCSA-N. The full InChI is InChI=1S/C23H23N5O2S/c1-15-12-27(13-16(2)29-15)14-28-23(31)30-22(26-28)18-11-21(20-9-5-6-10-24-20)25-19-8-4-3-7-17(18)19/h3-11,15-16H,12-14H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of 3-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-(2-pyridin-2-ylquinolin-4-yl)-1,3,4-oxadiazole-2-thione?
3-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-(2-pyridin-2-ylquinolin-4-yl)-1,3,4-oxadiazole-2-thione has a molecular weight of 433.54 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-(2-pyridin-2-ylquinolin-4-yl)-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 2546701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).