3-[(4-benzylpiperidin-1-yl)methyl]-5-(2-bromophenyl)-1,3,4-oxadiazole-2-thione

C21H22BrN3OS — CID 23883181

IUPAC3-[(4-benzylpiperidin-1-yl)methyl]-5-(2-bromophenyl)-1,3,4-oxadiazole-2-thione
SMILESS=c1oc(-c2ccccc2Br)nn1CN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C21H22BrN3OS/c22-19-9-5-4-8-18(19)20-23-25(21(27)26-20)15-24-12-10-17(11-13-24)14-16-6-2-1-3-7-16/h1-9,17H,10-15H2
InChIKeyQFUSIJNRYNGMIR-UHFFFAOYSA-N
MW444.40 g/mol
LogP5.55
Rot. Bonds5

About 3-[(4-benzylpiperidin-1-yl)methyl]-5-(2-bromophenyl)-1,3,4-oxadiazole-2-thione

3-[(4-benzylpiperidin-1-yl)methyl]-5-(2-bromophenyl)-1,3,4-oxadiazole-2-thione (PubChem CID 23883181) has the molecular formula C21H22BrN3OS and a molecular weight of 444.40 g/mol. Its IUPAC name is 3-[(4-benzylpiperidin-1-yl)methyl]-5-(2-bromophenyl)-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name3-[(4-benzylpiperidin-1-yl)methyl]-5-(2-bromophenyl)-1,3,4-oxadiazole-2-thione
PubChem CID23883181
Molecular FormulaC21H22BrN3OS
Molecular Weight444.40 g/mol
Exact Mass443.07
IUPAC Name3-[(4-benzylpiperidin-1-yl)methyl]-5-(2-bromophenyl)-1,3,4-oxadiazole-2-thione
SMILESS=c1oc(-c2ccccc2Br)nn1CN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C21H22BrN3OS/c22-19-9-5-4-8-18(19)20-23-25(21(27)26-20)15-24-12-10-17(11-13-24)14-16-6-2-1-3-7-16/h1-9,17H,10-15H2
InChIKeyQFUSIJNRYNGMIR-UHFFFAOYSA-N
XLogP5.55
TPSA34.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.40
LogP ≤ 55.55
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-benzylpiperidin-1-yl)methyl]-5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazole-2-thione
CID 9193466
3-[(4-methylpiperidin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione
CID 2878388
3-[(4-benzylpiperidin-1-yl)methyl]-1,3-benzoxazole-2-thione
CID 7911113
5-(2-chlorophenyl)-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione
CID 740548
2-[(4-benzylpiperidin-1-yl)methyl]-4,5-dicyclopropyl-1,2,4-triazole-3-thione
CID 9193437
3-(morpholin-4-ylmethyl)-5-phenyl-1,3,4-oxadiazole-2-thione
CID 702154
2-[(4-benzylpiperidin-1-yl)methyl]isoindole-1,3-dione
CID 674319
5-(2-chlorophenyl)-3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3,4-oxadiazole-2-thione
CID 7298046
4-benzyl-1-(2-methylsulfanylethyl)piperidine
CID 112796308
4-benzyl-1-(cyclopentylmethyl)piperidine
CID 82089376
5-(4-ethoxyphenyl)-3-[(4-hydroxypiperidin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 9244876
N-[1-[[5-(3-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidin-4-yl]benzamide
CID 26000781

Frequently Asked Questions

What is the IUPAC name of 3-[(4-benzylpiperidin-1-yl)methyl]-5-(2-bromophenyl)-1,3,4-oxadiazole-2-thione?
The IUPAC name of 3-[(4-benzylpiperidin-1-yl)methyl]-5-(2-bromophenyl)-1,3,4-oxadiazole-2-thione (CID 23883181) is 3-[(4-benzylpiperidin-1-yl)methyl]-5-(2-bromophenyl)-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 3-[(4-benzylpiperidin-1-yl)methyl]-5-(2-bromophenyl)-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 3-[(4-benzylpiperidin-1-yl)methyl]-5-(2-bromophenyl)-1,3,4-oxadiazole-2-thione is S=c1oc(-c2ccccc2Br)nn1CN1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 3-[(4-benzylpiperidin-1-yl)methyl]-5-(2-bromophenyl)-1,3,4-oxadiazole-2-thione?
The InChIKey is QFUSIJNRYNGMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3OS/c22-19-9-5-4-8-18(19)20-23-25(21(27)26-20)15-24-12-10-17(11-13-24)14-16-6-2-1-3-7-16/h1-9,17H,10-15H2.
What are the key properties of 3-[(4-benzylpiperidin-1-yl)methyl]-5-(2-bromophenyl)-1,3,4-oxadiazole-2-thione?
3-[(4-benzylpiperidin-1-yl)methyl]-5-(2-bromophenyl)-1,3,4-oxadiazole-2-thione has a molecular weight of 444.40 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-benzylpiperidin-1-yl)methyl]-5-(2-bromophenyl)-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 23883181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).