ethyl 1-[[3-(1-adamantyl)-4-[(E)-benzylideneamino]-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate

C28H37N5O2S — CID 71596865

IUPACethyl 1-[[3-(1-adamantyl)-4-[(E)-benzylideneamino]-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cn2nc(C34CC5CC(CC(C5)C3)C4)n(/N=C/c3ccccc3)c2=S)CC1
InChIInChI=1S/C28H37N5O2S/c1-2-35-25(34)24-8-10-31(11-9-24)19-32-27(36)33(29-18-20-6-4-3-5-7-20)26(30-32)28-15-21-12-22(16-28)14-23(13-21)17-28/h3-7,18,21-24H,2,8-17,19H2,1H3/b29-18+
InChIKeyGWEOVCJMBBGILZ-RDRPBHBLSA-N
MW507.70 g/mol
LogP5.00
Rot. Bonds7

About ethyl 1-[[3-(1-adamantyl)-4-[(E)-benzylideneamino]-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate

ethyl 1-[[3-(1-adamantyl)-4-[(E)-benzylideneamino]-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate (PubChem CID 71596865) has the molecular formula C28H37N5O2S and a molecular weight of 507.70 g/mol. Its IUPAC name is ethyl 1-[[3-(1-adamantyl)-4-[(E)-benzylideneamino]-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[3-(1-adamantyl)-4-[(E)-benzylideneamino]-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate
PubChem CID71596865
Molecular FormulaC28H37N5O2S
Molecular Weight507.70 g/mol
Exact Mass507.27
IUPAC Nameethyl 1-[[3-(1-adamantyl)-4-[(E)-benzylideneamino]-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cn2nc(C34CC5CC(CC(C5)C3)C4)n(/N=C/c3ccccc3)c2=S)CC1
InChIInChI=1S/C28H37N5O2S/c1-2-35-25(34)24-8-10-31(11-9-24)19-32-27(36)33(29-18-20-6-4-3-5-7-20)26(30-32)28-15-21-12-22(16-28)14-23(13-21)17-28/h3-7,18,21-24H,2,8-17,19H2,1H3/b29-18+
InChIKeyGWEOVCJMBBGILZ-RDRPBHBLSA-N
XLogP5.00
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.70
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[3-(1-adamantyl)-4-[(E)-benzylideneamino]-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[[3-(1-adamantyl)-4-[(E)-benzylideneamino]-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate (CID 71596865) is ethyl 1-[[3-(1-adamantyl)-4-[(E)-benzylideneamino]-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[3-(1-adamantyl)-4-[(E)-benzylideneamino]-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[[3-(1-adamantyl)-4-[(E)-benzylideneamino]-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(Cn2nc(C34CC5CC(CC(C5)C3)C4)n(/N=C/c3ccccc3)c2=S)CC1.
What is the InChIKey of ethyl 1-[[3-(1-adamantyl)-4-[(E)-benzylideneamino]-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate?
The InChIKey is GWEOVCJMBBGILZ-RDRPBHBLSA-N. The full InChI is InChI=1S/C28H37N5O2S/c1-2-35-25(34)24-8-10-31(11-9-24)19-32-27(36)33(29-18-20-6-4-3-5-7-20)26(30-32)28-15-21-12-22(16-28)14-23(13-21)17-28/h3-7,18,21-24H,2,8-17,19H2,1H3/b29-18+.
What are the key properties of ethyl 1-[[3-(1-adamantyl)-4-[(E)-benzylideneamino]-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate?
ethyl 1-[[3-(1-adamantyl)-4-[(E)-benzylideneamino]-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate has a molecular weight of 507.70 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[3-(1-adamantyl)-4-[(E)-benzylideneamino]-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 71596865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).