methyl 2-[4-[4-[[4-(hydrazinylmethylideneamino)phenoxy]methyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoacetate

C19H23N5O4S — CID 143718410

IUPACmethyl 2-[4-[4-[[4-(hydrazinylmethylideneamino)phenoxy]methyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)N1CCC(c2nc(COc3ccc(/N=C/NN)cc3)cs2)CC1
InChIInChI=1S/C19H23N5O4S/c1-27-19(26)18(25)24-8-6-13(7-9-24)17-23-15(11-29-17)10-28-16-4-2-14(3-5-16)21-12-22-20/h2-5,11-13H,6-10,20H2,1H3,(H,21,22)
InChIKeyOWICNWSLJCZIQH-UHFFFAOYSA-N
MW417.49 g/mol
LogP1.72
Rot. Bonds6

About methyl 2-[4-[4-[[4-(hydrazinylmethylideneamino)phenoxy]methyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoacetate

methyl 2-[4-[4-[[4-(hydrazinylmethylideneamino)phenoxy]methyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoacetate (PubChem CID 143718410) has the molecular formula C19H23N5O4S and a molecular weight of 417.49 g/mol. Its IUPAC name is methyl 2-[4-[4-[[4-(hydrazinylmethylideneamino)phenoxy]methyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-[[4-(hydrazinylmethylideneamino)phenoxy]methyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoacetate
PubChem CID143718410
Molecular FormulaC19H23N5O4S
Molecular Weight417.49 g/mol
Exact Mass417.15
IUPAC Namemethyl 2-[4-[4-[[4-(hydrazinylmethylideneamino)phenoxy]methyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)N1CCC(c2nc(COc3ccc(/N=C/NN)cc3)cs2)CC1
InChIInChI=1S/C19H23N5O4S/c1-27-19(26)18(25)24-8-6-13(7-9-24)17-23-15(11-29-17)10-28-16-4-2-14(3-5-16)21-12-22-20/h2-5,11-13H,6-10,20H2,1H3,(H,21,22)
InChIKeyOWICNWSLJCZIQH-UHFFFAOYSA-N
XLogP1.72
TPSA119.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2-[4-[4-[[4-(hydrazinylmethylideneamino)phenoxy]methyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoacetate with MolForge

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Related Compounds

methyl 2-oxo-2-[4-[4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetate
CID 25025307
ethyl 3-[4-[4-[[4-[(aminodiazenyl)methylideneamino]phenoxy]methyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropanoate
CID 143718396
tert-butyl 4-[4-[(4-acetamidophenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 25024137
tert-butyl 4-[4-[(4-phenylmethoxyphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 25027098
tert-butyl 4-[4-[(4-ethoxycarbonylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 25026904
4-[4-[[4-(trifluoromethylsulfinyl)phenoxy]methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylic acid
CID 150731055
N,N-diethyl-4-[4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide
CID 25025310
(4-fluorophenyl) 4-[4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 25024915
(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl) 4-[4-[(4-methylsulfonylphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 129055252
[4-[4-[[4-(triazol-1-yl)phenoxy]methyl]-1,3-thiazol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate
CID 174600622
[4-[4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid
CID 123416306
propan-2-yl 4-[6-[(4-methylphenoxy)methyl]imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-1-carboxylate
CID 131999234

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-[[4-(hydrazinylmethylideneamino)phenoxy]methyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoacetate?
The IUPAC name of methyl 2-[4-[4-[[4-(hydrazinylmethylideneamino)phenoxy]methyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoacetate (CID 143718410) is methyl 2-[4-[4-[[4-(hydrazinylmethylideneamino)phenoxy]methyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[4-[4-[[4-(hydrazinylmethylideneamino)phenoxy]methyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoacetate?
The canonical SMILES for methyl 2-[4-[4-[[4-(hydrazinylmethylideneamino)phenoxy]methyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoacetate is COC(=O)C(=O)N1CCC(c2nc(COc3ccc(/N=C/NN)cc3)cs2)CC1.
What is the InChIKey of methyl 2-[4-[4-[[4-(hydrazinylmethylideneamino)phenoxy]methyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoacetate?
The InChIKey is OWICNWSLJCZIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O4S/c1-27-19(26)18(25)24-8-6-13(7-9-24)17-23-15(11-29-17)10-28-16-4-2-14(3-5-16)21-12-22-20/h2-5,11-13H,6-10,20H2,1H3,(H,21,22).
What are the key properties of methyl 2-[4-[4-[[4-(hydrazinylmethylideneamino)phenoxy]methyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoacetate?
methyl 2-[4-[4-[[4-(hydrazinylmethylideneamino)phenoxy]methyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoacetate has a molecular weight of 417.49 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-[[4-(hydrazinylmethylideneamino)phenoxy]methyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoacetate is sourced from PubChem (CID 143718410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).