3-(morpholin-4-ylmethyl)-5-phenyl-1,3,4-oxadiazole-2-thione

C13H15N3O2S — CID 702154

IUPAC3-(morpholin-4-ylmethyl)-5-phenyl-1,3,4-oxadiazole-2-thione
SMILESS=c1oc(-c2ccccc2)nn1CN1CCOCC1
InChIInChI=1S/C13H15N3O2S/c19-13-16(10-15-6-8-17-9-7-15)14-12(18-13)11-4-2-1-3-5-11/h1-5H,6-10H2
InChIKeyXJBPOKKTJMCNTL-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.16
Rot. Bonds3

About 3-(morpholin-4-ylmethyl)-5-phenyl-1,3,4-oxadiazole-2-thione

3-(morpholin-4-ylmethyl)-5-phenyl-1,3,4-oxadiazole-2-thione (PubChem CID 702154) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 3-(morpholin-4-ylmethyl)-5-phenyl-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name3-(morpholin-4-ylmethyl)-5-phenyl-1,3,4-oxadiazole-2-thione
PubChem CID702154
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name3-(morpholin-4-ylmethyl)-5-phenyl-1,3,4-oxadiazole-2-thione
SMILESS=c1oc(-c2ccccc2)nn1CN1CCOCC1
InChIInChI=1S/C13H15N3O2S/c19-13-16(10-15-6-8-17-9-7-15)14-12(18-13)11-4-2-1-3-5-11/h1-5H,6-10H2
InChIKeyXJBPOKKTJMCNTL-UHFFFAOYSA-N
XLogP2.16
TPSA43.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(4,6-diphenylpyrimidin-2-yl)-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione
CID 10320543
3-[(4-methylpiperidin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione
CID 2878388
5-(2-chlorophenyl)-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione
CID 740548
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
(4-chlorophenyl)-[4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methanone
CID 35415655
2-(morpholin-4-ylmethyl)-4,5-diphenyl-1,2,4-triazole-3-thione
CID 980223
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
4-methyl-2-(morpholin-4-ylmethyl)-5-phenyl-1,2,4-triazole-3-thione
CID 3115115
5-pyridin-3-yl-3-(thiomorpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione
CID 47296146
5-(furan-2-yl)-3-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 7949343
3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione
CID 71577680
3-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole-2-thione
CID 9171111

Frequently Asked Questions

What is the IUPAC name of 3-(morpholin-4-ylmethyl)-5-phenyl-1,3,4-oxadiazole-2-thione?
The IUPAC name of 3-(morpholin-4-ylmethyl)-5-phenyl-1,3,4-oxadiazole-2-thione (CID 702154) is 3-(morpholin-4-ylmethyl)-5-phenyl-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 3-(morpholin-4-ylmethyl)-5-phenyl-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 3-(morpholin-4-ylmethyl)-5-phenyl-1,3,4-oxadiazole-2-thione is S=c1oc(-c2ccccc2)nn1CN1CCOCC1.
What is the InChIKey of 3-(morpholin-4-ylmethyl)-5-phenyl-1,3,4-oxadiazole-2-thione?
The InChIKey is XJBPOKKTJMCNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c19-13-16(10-15-6-8-17-9-7-15)14-12(18-13)11-4-2-1-3-5-11/h1-5H,6-10H2.
What are the key properties of 3-(morpholin-4-ylmethyl)-5-phenyl-1,3,4-oxadiazole-2-thione?
3-(morpholin-4-ylmethyl)-5-phenyl-1,3,4-oxadiazole-2-thione has a molecular weight of 277.35 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(morpholin-4-ylmethyl)-5-phenyl-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 702154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).