ethyl 1-[[4-(2,3-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperidine-4-carboxylate

C18H25N5O2S — CID 9245476

IUPACethyl 1-[[4-(2,3-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cn2nnn(-c3cccc(C)c3C)c2=S)CC1
InChIInChI=1S/C18H25N5O2S/c1-4-25-17(24)15-8-10-21(11-9-15)12-22-18(26)23(20-19-22)16-7-5-6-13(2)14(16)3/h5-7,15H,4,8-12H2,1-3H3
InChIKeyGWTGRHVTXIVZMI-UHFFFAOYSA-N
MW375.50 g/mol
LogP2.65
Rot. Bonds5

About ethyl 1-[[4-(2,3-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperidine-4-carboxylate

ethyl 1-[[4-(2,3-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperidine-4-carboxylate (PubChem CID 9245476) has the molecular formula C18H25N5O2S and a molecular weight of 375.50 g/mol. Its IUPAC name is ethyl 1-[[4-(2,3-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[4-(2,3-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperidine-4-carboxylate
PubChem CID9245476
Molecular FormulaC18H25N5O2S
Molecular Weight375.50 g/mol
Exact Mass375.17
IUPAC Nameethyl 1-[[4-(2,3-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cn2nnn(-c3cccc(C)c3C)c2=S)CC1
InChIInChI=1S/C18H25N5O2S/c1-4-25-17(24)15-8-10-21(11-9-15)12-22-18(26)23(20-19-22)16-7-5-6-13(2)14(16)3/h5-7,15H,4,8-12H2,1-3H3
InChIKeyGWTGRHVTXIVZMI-UHFFFAOYSA-N
XLogP2.65
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[[4-(2,3-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperidin-1-ium-4-carboxylate
CID 9245475
ethyl 1-[(1-sulfanylidene-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-2-yl)methyl]piperidine-4-carboxylate
CID 46799243
ethyl 1-[(4-oxocinnolin-1-yl)methyl]piperidine-4-carboxylate
CID 9281949
ethyl 1-[[3-(4-fluorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate
CID 4118106
ethyl 1-[(4-phenyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperidine-4-carboxylate
CID 2377574
ethyl 1-[(3-methyl-2-pyridinyl)methyl]piperidine-4-carboxylate
CID 10106780
benzene;ethyl 1-ethylpiperidine-4-carboxylate
CID 90944118
ethyl 1-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidine-4-carboxylate
CID 2349059
ethyl 1-[[5-(4-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidine-4-carboxylate
CID 26937105
ethyl 1-[(2R)-2-(2,3-dimethylphenoxy)butanoyl]piperidine-4-carboxylate
CID 99951586
ethyl 1-[(2,6-difluorophenyl)methyl]piperidine-4-carboxylate
CID 115879637
ethyl 1-[[4-(4-chlorophenyl)-3-(1H-indol-3-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate
CID 135558556

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-(2,3-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[[4-(2,3-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperidine-4-carboxylate (CID 9245476) is ethyl 1-[[4-(2,3-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[4-(2,3-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[[4-(2,3-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(Cn2nnn(-c3cccc(C)c3C)c2=S)CC1.
What is the InChIKey of ethyl 1-[[4-(2,3-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperidine-4-carboxylate?
The InChIKey is GWTGRHVTXIVZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2S/c1-4-25-17(24)15-8-10-21(11-9-15)12-22-18(26)23(20-19-22)16-7-5-6-13(2)14(16)3/h5-7,15H,4,8-12H2,1-3H3.
What are the key properties of ethyl 1-[[4-(2,3-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperidine-4-carboxylate?
ethyl 1-[[4-(2,3-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperidine-4-carboxylate has a molecular weight of 375.50 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[4-(2,3-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 9245476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).