4-(5-{[(2-Chlorophenyl)methyl]sulfanyl}-1,3,4-oxadiazol-2-YL)piperidine

C14H16ClN3OS — CID 9170836

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-5-piperidin-4-yl-1,3,4-oxadiazole
SMILESC1CNCCC1C2=NN=C(O2)SCC3=CC=CC=C3Cl
InChIInChI=1S/C14H16ClN3OS/c15-12-4-2-1-3-11(12)9-20-14-18-17-13(19-14)10-5-7-16-8-6-10/h1-4,10,16H,5-9H2
InChIKeyNHOAZQHALWUXLC-UHFFFAOYSA-N
MW309.80 g/mol
LogP2.90
Rot. Bonds4

About 4-(5-{[(2-Chlorophenyl)methyl]sulfanyl}-1,3,4-oxadiazol-2-YL)piperidine

4-(5-{[(2-Chlorophenyl)methyl]sulfanyl}-1,3,4-oxadiazol-2-YL)piperidine (PubChem CID 9170836) has the molecular formula C14H16ClN3OS and a molecular weight of 309.80 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-5-piperidin-4-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name4-(5-{[(2-Chlorophenyl)methyl]sulfanyl}-1,3,4-oxadiazol-2-YL)piperidine
PubChem CID9170836
Molecular FormulaC14H16ClN3OS
Molecular Weight309.80 g/mol
Exact Mass309.07
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-5-piperidin-4-yl-1,3,4-oxadiazole
SMILESC1CNCCC1C2=NN=C(O2)SCC3=CC=CC=C3Cl
InChIInChI=1S/C14H16ClN3OS/c15-12-4-2-1-3-11(12)9-20-14-18-17-13(19-14)10-5-7-16-8-6-10/h1-4,10,16H,5-9H2
InChIKeyNHOAZQHALWUXLC-UHFFFAOYSA-N
XLogP2.90
TPSA76.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity304

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(5-((2-Chlorobenzyl)thio)-1,3,4-oxadiazol-2-yl)pentan-1-amine hydrochloride
CID 6603621
4-[5-(Benzylsulfanyl)-1,3,4-oxadiazol-2-YL]piperidine
CID 9170805
5-[5-(2,4-Dichloro-benzylsulfanyl)-[1,3,4]oxadiazol-2-yl]-pentylamine
CID 9551768
Tert-butyl 4-(5-{[(2-chlorophenyl)methyl]sulfanyl}-1,3,4-oxadiazol-2-YL)piperidine-1-carboxylate
CID 15991520
Tert-butyl 4-(5-{[(3-chlorophenyl)methyl]sulfanyl}-1,3,4-oxadiazol-2-YL)piperidine-1-carboxylate
CID 15991521
4-(5-{[(3-Chlorophenyl)methyl]sulfanyl}-1,3,4-oxadiazol-2-YL)piperidine
CID 9170840
5-{5-[(3-Chlorobenzyl)sulfanyl]-1,3,4-oxadiazol-2-yl}pentan-1-amine
CID 662498
5-{5-[(2-Chlorobenzyl)sulfanyl]-1,3,4-oxadiazol-2-yl}pentan-1-amine
CID 663076
2-{5-[(2-Chlorobenzyl)sulfanyl]-1,3,4-oxadiazol-2-yl}ethanamine
CID 933178
5-{5-[(2,4-Dichlorobenzyl)sulfanyl]-1,3,4-oxadiazol-2-yl}pentan-1-amine
CID 1623255
2-[(2-Fluorophenyl)methylsulfanyl]-5-piperidin-4-yl-1,3,4-oxadiazole
CID 9170822
2-[(6-Chloro-2-fluorophenyl)methylthio]-5-(4-piperidyl)-1,3,4-oxadiazole
CID 22694272

Frequently Asked Questions

What is the IUPAC name of 4-(5-{[(2-Chlorophenyl)methyl]sulfanyl}-1,3,4-oxadiazol-2-YL)piperidine?
The IUPAC name of 4-(5-{[(2-Chlorophenyl)methyl]sulfanyl}-1,3,4-oxadiazol-2-YL)piperidine (CID 9170836) is 2-[(2-chlorophenyl)methylsulfanyl]-5-piperidin-4-yl-1,3,4-oxadiazole.
What is the SMILES notation for 4-(5-{[(2-Chlorophenyl)methyl]sulfanyl}-1,3,4-oxadiazol-2-YL)piperidine?
The canonical SMILES for 4-(5-{[(2-Chlorophenyl)methyl]sulfanyl}-1,3,4-oxadiazol-2-YL)piperidine is C1CNCCC1C2=NN=C(O2)SCC3=CC=CC=C3Cl.
What is the InChIKey of 4-(5-{[(2-Chlorophenyl)methyl]sulfanyl}-1,3,4-oxadiazol-2-YL)piperidine?
The InChIKey is NHOAZQHALWUXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3OS/c15-12-4-2-1-3-11(12)9-20-14-18-17-13(19-14)10-5-7-16-8-6-10/h1-4,10,16H,5-9H2.
What are the key properties of 4-(5-{[(2-Chlorophenyl)methyl]sulfanyl}-1,3,4-oxadiazol-2-YL)piperidine?
4-(5-{[(2-Chlorophenyl)methyl]sulfanyl}-1,3,4-oxadiazol-2-YL)piperidine has a molecular weight of 309.80 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-{[(2-Chlorophenyl)methyl]sulfanyl}-1,3,4-oxadiazol-2-YL)piperidine is sourced from PubChem (CID 9170836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).