2-[4-[2-[4-[(E)-ethoxyiminomethyl]phenoxy]ethyl]piperidin-1-yl]-1,3-thiazole-4-carboxylic acid

C20H25N3O4S — CID 22024305

IUPAC2-[4-[2-[4-[(E)-ethoxyiminomethyl]phenoxy]ethyl]piperidin-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCCO/N=C/c1ccc(OCCC2CCN(c3nc(C(=O)O)cs3)CC2)cc1
InChIInChI=1S/C20H25N3O4S/c1-2-27-21-13-16-3-5-17(6-4-16)26-12-9-15-7-10-23(11-8-15)20-22-18(14-28-20)19(24)25/h3-6,13-15H,2,7-12H2,1H3,(H,24,25)/b21-13+
InChIKeyMMWYFJURZBYSKY-FYJGNVAPSA-N
MW403.50 g/mol
LogP3.90
Rot. Bonds9

About 2-[4-[2-[4-[(E)-ethoxyiminomethyl]phenoxy]ethyl]piperidin-1-yl]-1,3-thiazole-4-carboxylic acid

2-[4-[2-[4-[(E)-ethoxyiminomethyl]phenoxy]ethyl]piperidin-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 22024305) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is 2-[4-[2-[4-[(E)-ethoxyiminomethyl]phenoxy]ethyl]piperidin-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[2-[4-[(E)-ethoxyiminomethyl]phenoxy]ethyl]piperidin-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID22024305
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Name2-[4-[2-[4-[(E)-ethoxyiminomethyl]phenoxy]ethyl]piperidin-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCCO/N=C/c1ccc(OCCC2CCN(c3nc(C(=O)O)cs3)CC2)cc1
InChIInChI=1S/C20H25N3O4S/c1-2-27-21-13-16-3-5-17(6-4-16)26-12-9-15-7-10-23(11-8-15)20-22-18(14-28-20)19(24)25/h3-6,13-15H,2,7-12H2,1H3,(H,24,25)/b21-13+
InChIKeyMMWYFJURZBYSKY-FYJGNVAPSA-N
XLogP3.90
TPSA84.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-[2-[4-(ethoxyiminomethyl)phenoxy]ethyl]piperidin-1-yl]-1,3-thiazole-4-carboxylate
CID 5273126
(E)-N-ethoxy-1-[4-[2-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]ethoxy]phenyl]methanimine
CID 11820832
(E)-1-[4-[2-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)piperidin-4-yl]ethoxy]phenyl]-N-ethoxymethanimine
CID 11820838
(E)-N-ethoxy-1-[4-[2-(1-pyridazin-3-ylpiperidin-4-yl)ethoxy]phenyl]methanimine
CID 11820871
(E)-N-ethoxy-1-[4-[2-[1-(6-phenylpyridazin-3-yl)piperidin-4-yl]ethoxy]phenyl]methanimine
CID 11820876
ethyl 4-[2-[1-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]ethoxy]benzoate
CID 142759936
N-methoxy-1-[4-[2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]ethoxy]phenyl]methanimine
CID 87905257
1-[4-[2-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)piperidin-4-yl]ethoxy]phenyl]-N-methoxymethanimine
CID 5273130
ethyl 4-[2-[1-(1,3,4-thiadiazol-2-yl)piperidin-4-yl]ethoxy]benzoate
CID 142759915
2-[3-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid
CID 130700102
ethyl 4-[2-[1-(5-bromo-1,3,4-thiadiazol-2-yl)piperidin-4-yl]ethoxy]benzoate
CID 67836442
ethyl 2-(4-ethylazepan-1-yl)-1,3-thiazole-4-carboxylate
CID 80569559

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[(E)-ethoxyiminomethyl]phenoxy]ethyl]piperidin-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[4-[2-[4-[(E)-ethoxyiminomethyl]phenoxy]ethyl]piperidin-1-yl]-1,3-thiazole-4-carboxylic acid (CID 22024305) is 2-[4-[2-[4-[(E)-ethoxyiminomethyl]phenoxy]ethyl]piperidin-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[4-[2-[4-[(E)-ethoxyiminomethyl]phenoxy]ethyl]piperidin-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[4-[2-[4-[(E)-ethoxyiminomethyl]phenoxy]ethyl]piperidin-1-yl]-1,3-thiazole-4-carboxylic acid is CCO/N=C/c1ccc(OCCC2CCN(c3nc(C(=O)O)cs3)CC2)cc1.
What is the InChIKey of 2-[4-[2-[4-[(E)-ethoxyiminomethyl]phenoxy]ethyl]piperidin-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is MMWYFJURZBYSKY-FYJGNVAPSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-2-27-21-13-16-3-5-17(6-4-16)26-12-9-15-7-10-23(11-8-15)20-22-18(14-28-20)19(24)25/h3-6,13-15H,2,7-12H2,1H3,(H,24,25)/b21-13+.
What are the key properties of 2-[4-[2-[4-[(E)-ethoxyiminomethyl]phenoxy]ethyl]piperidin-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[4-[2-[4-[(E)-ethoxyiminomethyl]phenoxy]ethyl]piperidin-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 403.50 g/mol, XLogP of 3.90, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-[(E)-ethoxyiminomethyl]phenoxy]ethyl]piperidin-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 22024305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).