ethyl 3-[4-[4-[[4-[(aminodiazenyl)methylideneamino]phenoxy]methyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropanoate

C21H26N6O4S — CID 143718396

IUPACethyl 3-[4-[4-[[4-[(aminodiazenyl)methylideneamino]phenoxy]methyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)N1CCC(c2nc(COc3ccc(/N=C/N=N/N)cc3)cs2)CC1
InChIInChI=1S/C21H26N6O4S/c1-2-30-20(29)11-19(28)27-9-7-15(8-10-27)21-25-17(13-32-21)12-31-18-5-3-16(4-6-18)23-14-24-26-22/h3-6,13-15H,2,7-12H2,1H3,(H2,22,23,24)
InChIKeyVERDFMKXQIBMNQ-UHFFFAOYSA-N
MW458.54 g/mol
LogP3.37
Rot. Bonds9

About ethyl 3-[4-[4-[[4-[(aminodiazenyl)methylideneamino]phenoxy]methyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropanoate

ethyl 3-[4-[4-[[4-[(aminodiazenyl)methylideneamino]phenoxy]methyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropanoate (PubChem CID 143718396) has the molecular formula C21H26N6O4S and a molecular weight of 458.54 g/mol. Its IUPAC name is ethyl 3-[4-[4-[[4-[(aminodiazenyl)methylideneamino]phenoxy]methyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[4-[4-[[4-[(aminodiazenyl)methylideneamino]phenoxy]methyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropanoate
PubChem CID143718396
Molecular FormulaC21H26N6O4S
Molecular Weight458.54 g/mol
Exact Mass458.17
IUPAC Nameethyl 3-[4-[4-[[4-[(aminodiazenyl)methylideneamino]phenoxy]methyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)N1CCC(c2nc(COc3ccc(/N=C/N=N/N)cc3)cs2)CC1
InChIInChI=1S/C21H26N6O4S/c1-2-30-20(29)11-19(28)27-9-7-15(8-10-27)21-25-17(13-32-21)12-31-18-5-3-16(4-6-18)23-14-24-26-22/h3-6,13-15H,2,7-12H2,1H3,(H2,22,23,24)
InChIKeyVERDFMKXQIBMNQ-UHFFFAOYSA-N
XLogP3.37
TPSA131.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-[4-[[4-(hydrazinylmethylideneamino)phenoxy]methyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoacetate
CID 143718410
tert-butyl 4-[4-[(4-ethoxycarbonylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 25026904
ethyl 2-[2-(1-prop-2-enoylpiperidin-4-yl)-1,3-thiazol-4-yl]acetate
CID 166408511
tert-butyl 4-[4-[(4-acetamidophenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 25024137
N,N-diethyl-4-[4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide
CID 25025310
methyl 2-oxo-2-[4-[4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetate
CID 25025307
tert-butyl 4-[4-[(4-phenylmethoxyphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 25027098
(4-fluorophenyl) 4-[4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 25024915
ethyl 2-(2-cyclobutyl-1,3-thiazol-4-yl)acetate
CID 80573343
4-[4-[[4-(trifluoromethylsulfinyl)phenoxy]methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylic acid
CID 150731055
ethyl 2-(2-cyclooctyl-1,3-thiazol-4-yl)acetate
CID 80602146
ethyl (3R)-3-hydroxy-4-[4-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-4-oxobutanoate
CID 124847429

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[4-[[4-[(aminodiazenyl)methylideneamino]phenoxy]methyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropanoate?
The IUPAC name of ethyl 3-[4-[4-[[4-[(aminodiazenyl)methylideneamino]phenoxy]methyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropanoate (CID 143718396) is ethyl 3-[4-[4-[[4-[(aminodiazenyl)methylideneamino]phenoxy]methyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[4-[4-[[4-[(aminodiazenyl)methylideneamino]phenoxy]methyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[4-[4-[[4-[(aminodiazenyl)methylideneamino]phenoxy]methyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropanoate is CCOC(=O)CC(=O)N1CCC(c2nc(COc3ccc(/N=C/N=N/N)cc3)cs2)CC1.
What is the InChIKey of ethyl 3-[4-[4-[[4-[(aminodiazenyl)methylideneamino]phenoxy]methyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropanoate?
The InChIKey is VERDFMKXQIBMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O4S/c1-2-30-20(29)11-19(28)27-9-7-15(8-10-27)21-25-17(13-32-21)12-31-18-5-3-16(4-6-18)23-14-24-26-22/h3-6,13-15H,2,7-12H2,1H3,(H2,22,23,24).
What are the key properties of ethyl 3-[4-[4-[[4-[(aminodiazenyl)methylideneamino]phenoxy]methyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropanoate?
ethyl 3-[4-[4-[[4-[(aminodiazenyl)methylideneamino]phenoxy]methyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropanoate has a molecular weight of 458.54 g/mol, XLogP of 3.37, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[4-[[4-[(aminodiazenyl)methylideneamino]phenoxy]methyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropanoate is sourced from PubChem (CID 143718396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).