5-(4,6-diphenylpyrimidin-2-yl)-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione

C23H21N5O2S — CID 10320543

IUPAC5-(4,6-diphenylpyrimidin-2-yl)-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione
SMILESS=c1oc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)nn1CN1CCOCC1
InChIInChI=1S/C23H21N5O2S/c31-23-28(16-27-11-13-29-14-12-27)26-22(30-23)21-24-19(17-7-3-1-4-8-17)15-20(25-21)18-9-5-2-6-10-18/h1-10,15H,11-14,16H2
InChIKeyUZSHRWBRKSWHNZ-UHFFFAOYSA-N
MW431.52 g/mol
LogP4.29
Rot. Bonds5

About 5-(4,6-diphenylpyrimidin-2-yl)-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione

5-(4,6-diphenylpyrimidin-2-yl)-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione (PubChem CID 10320543) has the molecular formula C23H21N5O2S and a molecular weight of 431.52 g/mol. Its IUPAC name is 5-(4,6-diphenylpyrimidin-2-yl)-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(4,6-diphenylpyrimidin-2-yl)-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione
PubChem CID10320543
Molecular FormulaC23H21N5O2S
Molecular Weight431.52 g/mol
Exact Mass431.14
IUPAC Name5-(4,6-diphenylpyrimidin-2-yl)-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione
SMILESS=c1oc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)nn1CN1CCOCC1
InChIInChI=1S/C23H21N5O2S/c31-23-28(16-27-11-13-29-14-12-27)26-22(30-23)21-24-19(17-7-3-1-4-8-17)15-20(25-21)18-9-5-2-6-10-18/h1-10,15H,11-14,16H2
InChIKeyUZSHRWBRKSWHNZ-UHFFFAOYSA-N
XLogP4.29
TPSA69.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-(4,6-diphenylpyrimidin-2-yl)-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione with MolForge

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Related Compounds

3-(morpholin-4-ylmethyl)-5-phenyl-1,3,4-oxadiazole-2-thione
CID 702154
5-(2-chlorophenyl)-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione
CID 740548
3-[(4-methylpiperidin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione
CID 2878388
3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione;3-(morpholin-4-ylmethyl)-5-phenyl-1,3,4-oxadiazole-2-thione;2-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione
CID 161109855
2-(morpholin-4-ylmethyl)-4,5-diphenyl-1,2,4-triazole-3-thione
CID 980223
4-methyl-2-(morpholin-4-ylmethyl)-5-phenyl-1,2,4-triazole-3-thione
CID 3115115
(4-chlorophenyl)-[4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methanone
CID 35415655
5-(furan-2-yl)-3-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 7949343
N-(2-morpholin-4-ylethyl)-2,6-diphenylpyrimidin-4-amine
CID 59340658
5-benzyl-4-methyl-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione
CID 801272
5-[4-(4-chloroanilino)-3-nitrophenyl]-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione
CID 10049298
5-phenyl-3-[[4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,3,4-oxadiazole-2-thione
CID 6958130

Frequently Asked Questions

What is the IUPAC name of 5-(4,6-diphenylpyrimidin-2-yl)-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(4,6-diphenylpyrimidin-2-yl)-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione (CID 10320543) is 5-(4,6-diphenylpyrimidin-2-yl)-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(4,6-diphenylpyrimidin-2-yl)-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(4,6-diphenylpyrimidin-2-yl)-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione is S=c1oc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)nn1CN1CCOCC1.
What is the InChIKey of 5-(4,6-diphenylpyrimidin-2-yl)-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione?
The InChIKey is UZSHRWBRKSWHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2S/c31-23-28(16-27-11-13-29-14-12-27)26-22(30-23)21-24-19(17-7-3-1-4-8-17)15-20(25-21)18-9-5-2-6-10-18/h1-10,15H,11-14,16H2.
What are the key properties of 5-(4,6-diphenylpyrimidin-2-yl)-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione?
5-(4,6-diphenylpyrimidin-2-yl)-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione has a molecular weight of 431.52 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,6-diphenylpyrimidin-2-yl)-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 10320543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).