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

C14H17ClN3OS+ — CID 9242071

IUPAC5-(3-chlorophenyl)-3-(piperidin-1-ium-1-ylmethyl)-1,3,4-oxadiazole-2-thione
SMILESS=c1oc(-c2cccc(Cl)c2)nn1C[NH+]1CCCCC1
InChIInChI=1S/C14H16ClN3OS/c15-12-6-4-5-11(9-12)13-16-18(14(20)19-13)10-17-7-2-1-3-8-17/h4-6,9H,1-3,7-8,10H2/p+1
InChIKeyGFFDBTUSQODVLB-UHFFFAOYSA-O
MW310.83 g/mol
LogP2.55
Rot. Bonds3

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

5-(3-chlorophenyl)-3-(piperidin-1-ium-1-ylmethyl)-1,3,4-oxadiazole-2-thione (PubChem CID 9242071) has the molecular formula C14H17ClN3OS+ and a molecular weight of 310.83 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-3-(piperidin-1-ium-1-ylmethyl)-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(3-chlorophenyl)-3-(piperidin-1-ium-1-ylmethyl)-1,3,4-oxadiazole-2-thione
PubChem CID9242071
Molecular FormulaC14H17ClN3OS+
Molecular Weight310.83 g/mol
Exact Mass310.08
IUPAC Name5-(3-chlorophenyl)-3-(piperidin-1-ium-1-ylmethyl)-1,3,4-oxadiazole-2-thione
SMILESS=c1oc(-c2cccc(Cl)c2)nn1C[NH+]1CCCCC1
InChIInChI=1S/C14H16ClN3OS/c15-12-6-4-5-11(9-12)13-16-18(14(20)19-13)10-17-7-2-1-3-8-17/h4-6,9H,1-3,7-8,10H2/p+1
InChIKeyGFFDBTUSQODVLB-UHFFFAOYSA-O
XLogP2.55
TPSA35.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.83
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-Phenyl-3-piperidin-1-ylmethyl-3H-[1,3,4]oxadiazole-2-thione
CID 566569
3-[(Diethylamino)methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazoline-2-thione
CID 3104626
5-(2-Chlorophenyl)-3-(1-piperidinylmethyl)-1,3,4-oxadiazole-2(3H)-thione
CID 566517
5-(2-Chlorophenyl)-3-(1-pyrrolidinylmethyl)-1,3,4-oxadiazole-2(3H)-thione
CID 7269507
5-(4-Fluorophenyl)-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 4327421
5-(4-Fluorophenyl)-3-(piperidin-1-ium-1-ylmethyl)-1,3,4-oxadiazole-2-thione
CID 6987780
5-(2-Fluorophenyl)-3-(piperidin-1-ium-1-ylmethyl)-1,3,4-oxadiazole-2-thione
CID 8132513
5-(2-Fluorophenyl)-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 8204418
5-(4-Chlorophenyl)-3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole-2-thione
CID 46799326
5-(2-Chlorophenyl)-3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole-2-thione
CID 46799330
5-(2-chlorophenyl)-3-[(4-methyl-1-piperidinyl)methyl]-1,3,4-oxadiazole-2(3H)-thione
CID 678151
5-(2,4-dichlorophenyl)-3-[(4-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole-2(3H)-thione
CID 1506774

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-3-(piperidin-1-ium-1-ylmethyl)-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(3-chlorophenyl)-3-(piperidin-1-ium-1-ylmethyl)-1,3,4-oxadiazole-2-thione (CID 9242071) is 5-(3-chlorophenyl)-3-(piperidin-1-ium-1-ylmethyl)-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(3-chlorophenyl)-3-(piperidin-1-ium-1-ylmethyl)-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(3-chlorophenyl)-3-(piperidin-1-ium-1-ylmethyl)-1,3,4-oxadiazole-2-thione is S=c1oc(-c2cccc(Cl)c2)nn1C[NH+]1CCCCC1.
What is the InChIKey of 5-(3-chlorophenyl)-3-(piperidin-1-ium-1-ylmethyl)-1,3,4-oxadiazole-2-thione?
The InChIKey is GFFDBTUSQODVLB-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H16ClN3OS/c15-12-6-4-5-11(9-12)13-16-18(14(20)19-13)10-17-7-2-1-3-8-17/h4-6,9H,1-3,7-8,10H2/p+1.
What are the key properties of 5-(3-chlorophenyl)-3-(piperidin-1-ium-1-ylmethyl)-1,3,4-oxadiazole-2-thione?
5-(3-chlorophenyl)-3-(piperidin-1-ium-1-ylmethyl)-1,3,4-oxadiazole-2-thione has a molecular weight of 310.83 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-3-(piperidin-1-ium-1-ylmethyl)-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 9242071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).