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

C19H25N3O3S2 — CID 9193466

IUPAC3-[(4-benzylpiperidin-1-yl)methyl]-5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazole-2-thione
SMILESO=S1(=O)CC[C@@H](c2nn(CN3CCC(Cc4ccccc4)CC3)c(=S)o2)C1
InChIInChI=1S/C19H25N3O3S2/c23-27(24)11-8-17(13-27)18-20-22(19(26)25-18)14-21-9-6-16(7-10-21)12-15-4-2-1-3-5-15/h1-5,16-17H,6-14H2/t17-/m1/s1
InChIKeyNRPJVVWYIYPFGE-QGZVFWFLSA-N
MW407.56 g/mol
LogP3.02
Rot. Bonds5

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

3-[(4-benzylpiperidin-1-yl)methyl]-5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazole-2-thione (PubChem CID 9193466) has the molecular formula C19H25N3O3S2 and a molecular weight of 407.56 g/mol. Its IUPAC name is 3-[(4-benzylpiperidin-1-yl)methyl]-5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name3-[(4-benzylpiperidin-1-yl)methyl]-5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazole-2-thione
PubChem CID9193466
Molecular FormulaC19H25N3O3S2
Molecular Weight407.56 g/mol
Exact Mass407.13
IUPAC Name3-[(4-benzylpiperidin-1-yl)methyl]-5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazole-2-thione
SMILESO=S1(=O)CC[C@@H](c2nn(CN3CCC(Cc4ccccc4)CC3)c(=S)o2)C1
InChIInChI=1S/C19H25N3O3S2/c23-27(24)11-8-17(13-27)18-20-22(19(26)25-18)14-21-9-6-16(7-10-21)12-15-4-2-1-3-5-15/h1-5,16-17H,6-14H2/t17-/m1/s1
InChIKeyNRPJVVWYIYPFGE-QGZVFWFLSA-N
XLogP3.02
TPSA68.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[benzyl(ethyl)amino]methyl]-5-[(3R)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazole-2-thione
CID 9231963
3-[(4-benzylpiperidin-1-yl)methyl]-5-(2-bromophenyl)-1,3,4-oxadiazole-2-thione
CID 23883181
[5-[(3R)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-fluorophenyl)methyl]-methylazanium
CID 9241572
[5-[(3R)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-methoxyphenyl)methyl]-methylazanium
CID 9239553
2-[(4-benzylpiperidin-1-yl)methyl]-4,5-dicyclopropyl-1,2,4-triazole-3-thione
CID 9193437
5-[(3R)-1,1-dioxothiolan-3-yl]-3-[[(4-ethylphenyl)methyl-methylamino]methyl]-1,3,4-oxadiazole-2-thione
CID 31381778
5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(4-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 9193597
5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 9236108
3-[(4-benzylpiperidin-1-yl)methyl]-1,3-benzoxazole-2-thione
CID 7911113
3-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazole-2-thione
CID 9244116
5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-2-[[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 26003743
3-(4-benzylpiperidin-1-yl)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 109026321

Frequently Asked Questions

What is the IUPAC name of 3-[(4-benzylpiperidin-1-yl)methyl]-5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazole-2-thione?
The IUPAC name of 3-[(4-benzylpiperidin-1-yl)methyl]-5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazole-2-thione (CID 9193466) is 3-[(4-benzylpiperidin-1-yl)methyl]-5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 3-[(4-benzylpiperidin-1-yl)methyl]-5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 3-[(4-benzylpiperidin-1-yl)methyl]-5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazole-2-thione is O=S1(=O)CC[C@@H](c2nn(CN3CCC(Cc4ccccc4)CC3)c(=S)o2)C1.
What is the InChIKey of 3-[(4-benzylpiperidin-1-yl)methyl]-5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazole-2-thione?
The InChIKey is NRPJVVWYIYPFGE-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H25N3O3S2/c23-27(24)11-8-17(13-27)18-20-22(19(26)25-18)14-21-9-6-16(7-10-21)12-15-4-2-1-3-5-15/h1-5,16-17H,6-14H2/t17-/m1/s1.
What are the key properties of 3-[(4-benzylpiperidin-1-yl)methyl]-5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazole-2-thione?
3-[(4-benzylpiperidin-1-yl)methyl]-5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazole-2-thione has a molecular weight of 407.56 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-benzylpiperidin-1-yl)methyl]-5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 9193466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).