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

C13H14ClN3O2S — CID 740548

IUPAC5-(2-chlorophenyl)-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione
SMILESS=c1oc(-c2ccccc2Cl)nn1CN1CCOCC1
InChIInChI=1S/C13H14ClN3O2S/c14-11-4-2-1-3-10(11)12-15-17(13(20)19-12)9-16-5-7-18-8-6-16/h1-4H,5-9H2
InChIKeyOEONLYBSOHSITQ-UHFFFAOYSA-N
MW311.79 g/mol
LogP2.82
Rot. Bonds3

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

5-(2-chlorophenyl)-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione (PubChem CID 740548) has the molecular formula C13H14ClN3O2S and a molecular weight of 311.79 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(2-chlorophenyl)-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione
PubChem CID740548
Molecular FormulaC13H14ClN3O2S
Molecular Weight311.79 g/mol
Exact Mass311.05
IUPAC Name5-(2-chlorophenyl)-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione
SMILESS=c1oc(-c2ccccc2Cl)nn1CN1CCOCC1
InChIInChI=1S/C13H14ClN3O2S/c14-11-4-2-1-3-10(11)12-15-17(13(20)19-12)9-16-5-7-18-8-6-16/h1-4H,5-9H2
InChIKeyOEONLYBSOHSITQ-UHFFFAOYSA-N
XLogP2.82
TPSA43.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.79
LogP ≤ 52.82
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

3-(morpholin-4-ylmethyl)-5-phenyl-1,3,4-oxadiazole-2-thione
CID 702154
5-(2-chlorophenyl)-3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3,4-oxadiazole-2-thione
CID 7298046
N-[1-[[5-(2-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidin-4-yl]propane-1-sulfonamide
CID 55861339
5-(4,6-diphenylpyrimidin-2-yl)-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione
CID 10320543
3-[[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole-2-thione
CID 100882434
3-[(4-bromoanilino)methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole-2-thione
CID 3104625
3-[(4-benzylpiperidin-1-yl)methyl]-5-(2-bromophenyl)-1,3,4-oxadiazole-2-thione
CID 23883181
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
7-[4-[[5-(2-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 164510729
3-[(4-methylpiperidin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione
CID 2878388
5-(furan-2-yl)-3-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 7949343
3-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-thione
CID 56794786

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(2-chlorophenyl)-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione (CID 740548) is 5-(2-chlorophenyl)-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(2-chlorophenyl)-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(2-chlorophenyl)-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione is S=c1oc(-c2ccccc2Cl)nn1CN1CCOCC1.
What is the InChIKey of 5-(2-chlorophenyl)-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione?
The InChIKey is OEONLYBSOHSITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2S/c14-11-4-2-1-3-10(11)12-15-17(13(20)19-12)9-16-5-7-18-8-6-16/h1-4H,5-9H2.
What are the key properties of 5-(2-chlorophenyl)-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione?
5-(2-chlorophenyl)-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione has a molecular weight of 311.79 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 740548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).