ethyl 1-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-cyanophenyl]piperidine-4-carboxylate

C19H22N6O2S — CID 168628201

IUPACethyl 1-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-cyanophenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc(C=NNc3nc(N)cs3)cc2C#N)CC1
InChIInChI=1S/C19H22N6O2S/c1-2-27-18(26)14-5-7-25(8-6-14)16-4-3-13(9-15(16)10-20)11-22-24-19-23-17(21)12-28-19/h3-4,9,11-12,14H,2,5-8,21H2,1H3,(H,23,24)
InChIKeyZNCBSCRWEQRMRC-UHFFFAOYSA-N
MW398.49 g/mol
LogP2.82
Rot. Bonds6

About ethyl 1-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-cyanophenyl]piperidine-4-carboxylate

ethyl 1-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-cyanophenyl]piperidine-4-carboxylate (PubChem CID 168628201) has the molecular formula C19H22N6O2S and a molecular weight of 398.49 g/mol. Its IUPAC name is ethyl 1-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-cyanophenyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-cyanophenyl]piperidine-4-carboxylate
PubChem CID168628201
Molecular FormulaC19H22N6O2S
Molecular Weight398.49 g/mol
Exact Mass398.15
IUPAC Nameethyl 1-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-cyanophenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc(C=NNc3nc(N)cs3)cc2C#N)CC1
InChIInChI=1S/C19H22N6O2S/c1-2-27-18(26)14-5-7-25(8-6-14)16-4-3-13(9-15(16)10-20)11-22-24-19-23-17(21)12-28-19/h3-4,9,11-12,14H,2,5-8,21H2,1H3,(H,23,24)
InChIKeyZNCBSCRWEQRMRC-UHFFFAOYSA-N
XLogP2.82
TPSA116.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 1-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-cyanophenyl]piperidine-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-nitrophenyl]piperidine-4-carboxylate
CID 168626689
ethyl 1-(4-amino-2-cyanophenyl)piperidine-4-carboxylate
CID 22227900
ethyl 1-[2-[[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-4-nitrophenyl]piperidine-4-carboxylate
CID 168623746
ethyl 1-(2-cyano-4-methylphenyl)piperidine-4-carboxylate
CID 107926994
ethyl 5-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-1-benzofuran-2-carboxylate
CID 168628025
2-[2-[[3-cyano-4-(4-ethoxycarbonylpiperidin-1-yl)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168622328
ethyl 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 168626970
4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoic acid
CID 168625512
ethyl 1-(2-cyano-5-fluorophenyl)piperidine-4-carboxylate
CID 171316298
ethyl 1-(5-chloro-2-cyanophenyl)piperidine-4-carboxylate
CID 63083153
ethyl 1-(4,5-dicyano-2-nitrophenyl)piperidine-4-carboxylate
CID 4920562
2-N-[[4-propoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626637

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-cyanophenyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-cyanophenyl]piperidine-4-carboxylate (CID 168628201) is ethyl 1-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-cyanophenyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-cyanophenyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-cyanophenyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ccc(C=NNc3nc(N)cs3)cc2C#N)CC1.
What is the InChIKey of ethyl 1-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-cyanophenyl]piperidine-4-carboxylate?
The InChIKey is ZNCBSCRWEQRMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2S/c1-2-27-18(26)14-5-7-25(8-6-14)16-4-3-13(9-15(16)10-20)11-22-24-19-23-17(21)12-28-19/h3-4,9,11-12,14H,2,5-8,21H2,1H3,(H,23,24).
What are the key properties of ethyl 1-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-cyanophenyl]piperidine-4-carboxylate?
ethyl 1-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-cyanophenyl]piperidine-4-carboxylate has a molecular weight of 398.49 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-cyanophenyl]piperidine-4-carboxylate is sourced from PubChem (CID 168628201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).