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

C14H17BrN3OS+ — CID 7385856

IUPAC5-(2-bromophenyl)-3-(piperidin-1-ium-1-ylmethyl)-1,3,4-oxadiazole-2-thione
SMILESS=c1oc(-c2ccccc2Br)nn1C[NH+]1CCCCC1
InChIInChI=1S/C14H16BrN3OS/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/p+1
InChIKeyRDZJNLKTGZCYMX-UHFFFAOYSA-O
MW355.28 g/mol
LogP2.66
Rot. Bonds3

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

5-(2-bromophenyl)-3-(piperidin-1-ium-1-ylmethyl)-1,3,4-oxadiazole-2-thione (PubChem CID 7385856) has the molecular formula C14H17BrN3OS+ and a molecular weight of 355.28 g/mol. Its IUPAC name is 5-(2-bromophenyl)-3-(piperidin-1-ium-1-ylmethyl)-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(2-bromophenyl)-3-(piperidin-1-ium-1-ylmethyl)-1,3,4-oxadiazole-2-thione
PubChem CID7385856
Molecular FormulaC14H17BrN3OS+
Molecular Weight355.28 g/mol
Exact Mass354.03
IUPAC Name5-(2-bromophenyl)-3-(piperidin-1-ium-1-ylmethyl)-1,3,4-oxadiazole-2-thione
SMILESS=c1oc(-c2ccccc2Br)nn1C[NH+]1CCCCC1
InChIInChI=1S/C14H16BrN3OS/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/p+1
InChIKeyRDZJNLKTGZCYMX-UHFFFAOYSA-O
XLogP2.66
TPSA35.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(2-bromophenyl)-3-(piperidin-1-ium-1-ylmethyl)-1,3,4-oxadiazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(2-bromophenyl)-3-(diethylaminomethyl)-1,3,4-oxadiazole-2-thione
CID 824333
5-phenyl-3-[[4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,3,4-oxadiazole-2-thione
CID 6958130
[5-(2-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-diethylazanium
CID 6947375
5-(3-chlorophenyl)-3-(piperidin-1-ium-1-ylmethyl)-1,3,4-oxadiazole-2-thione
CID 9242071
3-[(4-benzylpiperidin-1-yl)methyl]-5-(2-bromophenyl)-1,3,4-oxadiazole-2-thione
CID 23883181
5-(1,3-benzodioxol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-1,3,4-oxadiazole-2-thione
CID 2635943
5-(2-ethoxyphenyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]-1,3,4-oxadiazole-2-thione
CID 9244784
5-(2,4-dimethoxyphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 9243458
3-[(4-bromoanilino)methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole-2-thione
CID 3104625
5-(2-chlorophenyl)-3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3,4-oxadiazole-2-thione
CID 7298046
5-(2-chlorophenyl)-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione
CID 740548
azepan-1-yl-[1-[(5-benzyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperidin-1-ium-4-yl]methanone
CID 9320064

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromophenyl)-3-(piperidin-1-ium-1-ylmethyl)-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(2-bromophenyl)-3-(piperidin-1-ium-1-ylmethyl)-1,3,4-oxadiazole-2-thione (CID 7385856) is 5-(2-bromophenyl)-3-(piperidin-1-ium-1-ylmethyl)-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(2-bromophenyl)-3-(piperidin-1-ium-1-ylmethyl)-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(2-bromophenyl)-3-(piperidin-1-ium-1-ylmethyl)-1,3,4-oxadiazole-2-thione is S=c1oc(-c2ccccc2Br)nn1C[NH+]1CCCCC1.
What is the InChIKey of 5-(2-bromophenyl)-3-(piperidin-1-ium-1-ylmethyl)-1,3,4-oxadiazole-2-thione?
The InChIKey is RDZJNLKTGZCYMX-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H16BrN3OS/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/p+1.
What are the key properties of 5-(2-bromophenyl)-3-(piperidin-1-ium-1-ylmethyl)-1,3,4-oxadiazole-2-thione?
5-(2-bromophenyl)-3-(piperidin-1-ium-1-ylmethyl)-1,3,4-oxadiazole-2-thione has a molecular weight of 355.28 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromophenyl)-3-(piperidin-1-ium-1-ylmethyl)-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 7385856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).