4-[2-(4-ethoxycarbonylpiperidine-1-carbothioyl)sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate

C20H23N3O6S2 — CID 53291649

IUPAC4-[2-(4-ethoxycarbonylpiperidine-1-carbothioyl)sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
SMILESCCOC(=O)C1CCN(C(=S)SCC(=O)c2c([O-])on[n+]2-c2ccc(OC)cc2)CC1
InChIInChI=1S/C20H23N3O6S2/c1-3-28-18(25)13-8-10-22(11-9-13)20(30)31-12-16(24)17-19(26)29-21-23(17)14-4-6-15(27-2)7-5-14/h4-7,13H,3,8-12H2,1-2H3
InChIKeyBXFOZNFISZDLKG-UHFFFAOYSA-N
MW465.55 g/mol
LogP1.51
Rot. Bonds7

About 4-[2-(4-ethoxycarbonylpiperidine-1-carbothioyl)sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate

4-[2-(4-ethoxycarbonylpiperidine-1-carbothioyl)sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate (PubChem CID 53291649) has the molecular formula C20H23N3O6S2 and a molecular weight of 465.55 g/mol. Its IUPAC name is 4-[2-(4-ethoxycarbonylpiperidine-1-carbothioyl)sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[2-(4-ethoxycarbonylpiperidine-1-carbothioyl)sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
PubChem CID53291649
Molecular FormulaC20H23N3O6S2
Molecular Weight465.55 g/mol
Exact Mass465.10
IUPAC Name4-[2-(4-ethoxycarbonylpiperidine-1-carbothioyl)sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
SMILESCCOC(=O)C1CCN(C(=S)SCC(=O)c2c([O-])on[n+]2-c2ccc(OC)cc2)CC1
InChIInChI=1S/C20H23N3O6S2/c1-3-28-18(25)13-8-10-22(11-9-13)20(30)31-12-16(24)17-19(26)29-21-23(17)14-4-6-15(27-2)7-5-14/h4-7,13H,3,8-12H2,1-2H3
InChIKeyBXFOZNFISZDLKG-UHFFFAOYSA-N
XLogP1.51
TPSA108.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-[2-(4-ethoxycarbonylpiperidine-1-carbothioyl)sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate 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

4-(3-ethoxycarbonylpiperidine-1-carbonyl)-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53290564
ethyl 1-[(2S)-2-(4-methoxyphenoxy)propanoyl]piperidine-4-carboxylate
CID 925118
ethyl 1-(6-methoxypyridine-2-carbonyl)piperidine-4-carboxylate
CID 84580551
ethyl 1-[(2R)-2-[(4-methoxyphenyl)sulfonylamino]propanoyl]piperidine-4-carboxylate
CID 124640325
ethyl 1-[2-[(4Z)-1-(3,5-dimethylphenyl)-4-[(4-methoxyphenyl)methylidene]-5-oxoimidazol-2-yl]sulfanylacetyl]piperidine-4-carboxylate
CID 6393842
4-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]acetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53290235
ethyl 1-but-1-en-2-ylpiperidine-4-carboxylate
CID 129182819
ethyl 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanylcarbothioyl]piperidine-4-carboxylate
CID 70696442
ethyl 1-[4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate
CID 74478484
4-ethoxycarbonylpiperidine-1-carboxylic acid
CID 21189657
ethyl 1-(4-methoxyphenyl)piperidine-3-carboxylate
CID 82537675
ethyl 1-[6-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridazin-3-yl]piperidine-4-carboxylate
CID 53054466

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-ethoxycarbonylpiperidine-1-carbothioyl)sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The IUPAC name of 4-[2-(4-ethoxycarbonylpiperidine-1-carbothioyl)sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate (CID 53291649) is 4-[2-(4-ethoxycarbonylpiperidine-1-carbothioyl)sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[2-(4-ethoxycarbonylpiperidine-1-carbothioyl)sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[2-(4-ethoxycarbonylpiperidine-1-carbothioyl)sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate is CCOC(=O)C1CCN(C(=S)SCC(=O)c2c([O-])on[n+]2-c2ccc(OC)cc2)CC1.
What is the InChIKey of 4-[2-(4-ethoxycarbonylpiperidine-1-carbothioyl)sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The InChIKey is BXFOZNFISZDLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O6S2/c1-3-28-18(25)13-8-10-22(11-9-13)20(30)31-12-16(24)17-19(26)29-21-23(17)14-4-6-15(27-2)7-5-14/h4-7,13H,3,8-12H2,1-2H3.
What are the key properties of 4-[2-(4-ethoxycarbonylpiperidine-1-carbothioyl)sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
4-[2-(4-ethoxycarbonylpiperidine-1-carbothioyl)sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate has a molecular weight of 465.55 g/mol, XLogP of 1.51, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-ethoxycarbonylpiperidine-1-carbothioyl)sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate is sourced from PubChem (CID 53291649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).