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

C12H14N4OS2 — CID 47296146

IUPAC5-pyridin-3-yl-3-(thiomorpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione
SMILESS=c1oc(-c2cccnc2)nn1CN1CCSCC1
InChIInChI=1S/C12H14N4OS2/c18-12-16(9-15-4-6-19-7-5-15)14-11(17-12)10-2-1-3-13-8-10/h1-3,8H,4-7,9H2
InChIKeyMQBPDGCXAMQYNV-UHFFFAOYSA-N
MW294.40 g/mol
LogP2.27
Rot. Bonds3

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

5-pyridin-3-yl-3-(thiomorpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione (PubChem CID 47296146) has the molecular formula C12H14N4OS2 and a molecular weight of 294.40 g/mol. Its IUPAC name is 5-pyridin-3-yl-3-(thiomorpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-pyridin-3-yl-3-(thiomorpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione
PubChem CID47296146
Molecular FormulaC12H14N4OS2
Molecular Weight294.40 g/mol
Exact Mass294.06
IUPAC Name5-pyridin-3-yl-3-(thiomorpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione
SMILESS=c1oc(-c2cccnc2)nn1CN1CCSCC1
InChIInChI=1S/C12H14N4OS2/c18-12-16(9-15-4-6-19-7-5-15)14-11(17-12)10-2-1-3-13-8-10/h1-3,8H,4-7,9H2
InChIKeyMQBPDGCXAMQYNV-UHFFFAOYSA-N
XLogP2.27
TPSA47.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole-2-thione
CID 9171111
3-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole-2-thione
CID 9171264
3-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-3-yl-1,3,4-oxadiazole-2-thione
CID 9330629
3-(morpholin-4-ylmethyl)-5-phenyl-1,3,4-oxadiazole-2-thione
CID 702154
N,N-diethyl-3-[5-sulfanylidene-4-(1,4-thiazepan-4-ylmethyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide
CID 55735305
5-(4-methylphenyl)-3-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 18150080
1-[4-[(5-pyridin-4-yl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone
CID 5276683
5-pyridin-4-yl-3-[(4-tetradecylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 155544791
3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione
CID 71577680
5-(4,6-diphenylpyrimidin-2-yl)-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione
CID 10320543
3-[(2-methylpiperidin-1-yl)methyl]-5-pyridin-3-yl-1,3,4-oxadiazol-2-one
CID 45271651
3-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione
CID 18076298

Frequently Asked Questions

What is the IUPAC name of 5-pyridin-3-yl-3-(thiomorpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-pyridin-3-yl-3-(thiomorpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione (CID 47296146) is 5-pyridin-3-yl-3-(thiomorpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-pyridin-3-yl-3-(thiomorpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-pyridin-3-yl-3-(thiomorpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione is S=c1oc(-c2cccnc2)nn1CN1CCSCC1.
What is the InChIKey of 5-pyridin-3-yl-3-(thiomorpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione?
The InChIKey is MQBPDGCXAMQYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS2/c18-12-16(9-15-4-6-19-7-5-15)14-11(17-12)10-2-1-3-13-8-10/h1-3,8H,4-7,9H2.
What are the key properties of 5-pyridin-3-yl-3-(thiomorpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione?
5-pyridin-3-yl-3-(thiomorpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione has a molecular weight of 294.40 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pyridin-3-yl-3-(thiomorpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 47296146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).