methyl 1-[[5-(3-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidine-4-carboxylate

C16H18BrN3O3S — CID 9243716

IUPACmethyl 1-[[5-(3-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(Cn2nc(-c3cccc(Br)c3)oc2=S)CC1
InChIInChI=1S/C16H18BrN3O3S/c1-22-15(21)11-5-7-19(8-6-11)10-20-16(24)23-14(18-20)12-3-2-4-13(17)9-12/h2-4,9,11H,5-8,10H2,1H3
InChIKeyXXSKZAFKZAHBBO-UHFFFAOYSA-N
MW412.31 g/mol
LogP3.48
Rot. Bonds4

About methyl 1-[[5-(3-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidine-4-carboxylate

methyl 1-[[5-(3-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidine-4-carboxylate (PubChem CID 9243716) has the molecular formula C16H18BrN3O3S and a molecular weight of 412.31 g/mol. Its IUPAC name is methyl 1-[[5-(3-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[5-(3-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidine-4-carboxylate
PubChem CID9243716
Molecular FormulaC16H18BrN3O3S
Molecular Weight412.31 g/mol
Exact Mass411.03
IUPAC Namemethyl 1-[[5-(3-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(Cn2nc(-c3cccc(Br)c3)oc2=S)CC1
InChIInChI=1S/C16H18BrN3O3S/c1-22-15(21)11-5-7-19(8-6-11)10-20-16(24)23-14(18-20)12-3-2-4-13(17)9-12/h2-4,9,11H,5-8,10H2,1H3
InChIKeyXXSKZAFKZAHBBO-UHFFFAOYSA-N
XLogP3.48
TPSA60.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.31
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 1-[[5-(3-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidine-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[[5-(4-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidine-4-carboxylate
CID 26937105
N-[1-[[5-(3-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidin-4-yl]benzamide
CID 26000781
5-(4-methoxyphenyl)-3-[(4-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 7480111
2-[5-(3-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-1-(4-chlorophenyl)ethanone
CID 4638748
5-(4-ethoxyphenyl)-3-[(4-hydroxypiperidin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 9244876
methyl (2S)-4-[[5-(4-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]thiomorpholine-2-carboxylate
CID 9233056
N-[1-[[5-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidin-4-yl]-2-methylbenzamide
CID 55861463
azepan-1-yl-[1-[(2-sulfanylidene-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)methyl]piperidin-4-yl]methanone
CID 9320120
5-(3-bromophenyl)-3-[[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-1,3,4-oxadiazole-2-thione
CID 25494005
[4-[[5-(3,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 55626899
methyl (2R)-4-[[5-(2-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]thiomorpholine-2-carboxylate
CID 9233624
methyl 1-[2-(3-bromophenyl)ethyl]piperidine-4-carboperoxoate
CID 155156067

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[5-(3-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[[5-(3-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidine-4-carboxylate (CID 9243716) is methyl 1-[[5-(3-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[[5-(3-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[[5-(3-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidine-4-carboxylate is COC(=O)C1CCN(Cn2nc(-c3cccc(Br)c3)oc2=S)CC1.
What is the InChIKey of methyl 1-[[5-(3-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidine-4-carboxylate?
The InChIKey is XXSKZAFKZAHBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O3S/c1-22-15(21)11-5-7-19(8-6-11)10-20-16(24)23-14(18-20)12-3-2-4-13(17)9-12/h2-4,9,11H,5-8,10H2,1H3.
What are the key properties of methyl 1-[[5-(3-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidine-4-carboxylate?
methyl 1-[[5-(3-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidine-4-carboxylate has a molecular weight of 412.31 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[5-(3-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 9243716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).