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

C14H16ClN3OS — CID 566517

IUPAC5-(2-chlorophenyl)-3-(piperidin-1-ylmethyl)-1,3,4-oxadiazole-2-thione
SMILESS=c1oc(-c2ccccc2Cl)nn1CN1CCCCC1
InChIInChI=1S/C14H16ClN3OS/c15-12-7-3-2-6-11(12)13-16-18(14(20)19-13)10-17-8-4-1-5-9-17/h2-3,6-7H,1,4-5,8-10H2
InChIKeyNQGLJXQKLCMIMG-UHFFFAOYSA-N
MW309.82 g/mol
LogP3.97
Rot. Bonds3

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

5-(2-chlorophenyl)-3-(piperidin-1-ylmethyl)-1,3,4-oxadiazole-2-thione (PubChem CID 566517) has the molecular formula C14H16ClN3OS and a molecular weight of 309.82 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-3-(piperidin-1-ylmethyl)-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(2-chlorophenyl)-3-(piperidin-1-ylmethyl)-1,3,4-oxadiazole-2-thione
PubChem CID566517
Molecular FormulaC14H16ClN3OS
Molecular Weight309.82 g/mol
Exact Mass309.07
IUPAC Name5-(2-chlorophenyl)-3-(piperidin-1-ylmethyl)-1,3,4-oxadiazole-2-thione
SMILESS=c1oc(-c2ccccc2Cl)nn1CN1CCCCC1
InChIInChI=1S/C14H16ClN3OS/c15-12-7-3-2-6-11(12)13-16-18(14(20)19-13)10-17-8-4-1-5-9-17/h2-3,6-7H,1,4-5,8-10H2
InChIKeyNQGLJXQKLCMIMG-UHFFFAOYSA-N
XLogP3.97
TPSA34.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-Dodecylpiperazin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione
CID 155549448
5-Phenyl-3-[(4-tetradecylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 155565535
3-[(4-Decylpiperazin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione
CID 155566237
3-[(4-Octylpiperazin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione
CID 155558431
5-Phenyl-3-piperidin-1-ylmethyl-3H-[1,3,4]oxadiazole-2-thione
CID 566569
3-[(4-Methylpiperidin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione
CID 2878388
5-(2,4-Dichloro-5-fluorophenyl)-3-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 11383327
3-[(Diethylamino)methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazoline-2-thione
CID 3104626
5-(4-fluorophenyl)-3-[(4-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole-2(3H)-thione
CID 715163
5-(4-fluorophenyl)-3-(piperidin-1-ylmethyl)-1,3,4-oxadiazole-2(3H)-thione
CID 1506627
1-[5-(2-Chloro-phenyl)-2-thioxo-[1,3,4]oxadiazol-3-ylmethyl]-piperidine-4-carboxylic acid ethyl ester
CID 3444592
5-(2-Chlorophenyl)-3-(1-pyrrolidinylmethyl)-1,3,4-oxadiazole-2(3H)-thione
CID 7269507

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-3-(piperidin-1-ylmethyl)-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(2-chlorophenyl)-3-(piperidin-1-ylmethyl)-1,3,4-oxadiazole-2-thione (CID 566517) is 5-(2-chlorophenyl)-3-(piperidin-1-ylmethyl)-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(2-chlorophenyl)-3-(piperidin-1-ylmethyl)-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(2-chlorophenyl)-3-(piperidin-1-ylmethyl)-1,3,4-oxadiazole-2-thione is S=c1oc(-c2ccccc2Cl)nn1CN1CCCCC1.
What is the InChIKey of 5-(2-chlorophenyl)-3-(piperidin-1-ylmethyl)-1,3,4-oxadiazole-2-thione?
The InChIKey is NQGLJXQKLCMIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3OS/c15-12-7-3-2-6-11(12)13-16-18(14(20)19-13)10-17-8-4-1-5-9-17/h2-3,6-7H,1,4-5,8-10H2.
What are the key properties of 5-(2-chlorophenyl)-3-(piperidin-1-ylmethyl)-1,3,4-oxadiazole-2-thione?
5-(2-chlorophenyl)-3-(piperidin-1-ylmethyl)-1,3,4-oxadiazole-2-thione has a molecular weight of 309.82 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-3-(piperidin-1-ylmethyl)-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 566517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).