ethyl (3R)-1-[2-[bis(3-ethylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylate

C23H32N2O3S2 — CID 10838603

IUPACethyl (3R)-1-[2-[bis(3-ethylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(CCON=C(c2sccc2CC)c2sccc2CC)C1
InChIInChI=1S/C23H32N2O3S2/c1-4-17-9-14-29-21(17)20(22-18(5-2)10-15-30-22)24-28-13-12-25-11-7-8-19(16-25)23(26)27-6-3/h9-10,14-15,19H,4-8,11-13,16H2,1-3H3/t19-/m1/s1
InChIKeyXUXOCRQCYLDQGU-LJQANCHMSA-N
MW448.65 g/mol
LogP4.98
Rot. Bonds10

About ethyl (3R)-1-[2-[bis(3-ethylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylate

ethyl (3R)-1-[2-[bis(3-ethylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylate (PubChem CID 10838603) has the molecular formula C23H32N2O3S2 and a molecular weight of 448.65 g/mol. Its IUPAC name is ethyl (3R)-1-[2-[bis(3-ethylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[2-[bis(3-ethylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylate
PubChem CID10838603
Molecular FormulaC23H32N2O3S2
Molecular Weight448.65 g/mol
Exact Mass448.19
IUPAC Nameethyl (3R)-1-[2-[bis(3-ethylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(CCON=C(c2sccc2CC)c2sccc2CC)C1
InChIInChI=1S/C23H32N2O3S2/c1-4-17-9-14-29-21(17)20(22-18(5-2)10-15-30-22)24-28-13-12-25-11-7-8-19(16-25)23(26)27-6-3/h9-10,14-15,19H,4-8,11-13,16H2,1-3H3/t19-/m1/s1
InChIKeyXUXOCRQCYLDQGU-LJQANCHMSA-N
XLogP4.98
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.65
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-[2-[bis(3-ethylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid
CID 10671519
ethyl (3R)-1-[2-[[(2-methylphenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylate
CID 54455965
(3R)-1-[2-[bis(3-methylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid
CID 10788688
ethyl (3R)-1-[2-[2,2-bis(3-methylthiophen-2-yl)ethenoxy]ethyl]piperidine-3-carboxylate
CID 10598185
ethyl 1-(3-ethylthiophene-2-carbonyl)piperidine-3-carboxylate
CID 61340323
ethyl (3R)-1-[2-[(E)-[(2,4-difluorophenyl)-(2,5-difluorophenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylate
CID 10719825
(3S)-1-[2-[(E)-[(2-methylphenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid
CID 10764735
1-[2-[(Z)-[(2-methylphenyl)-(3-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidine-3-carboxylic acid
CID 19747902
ethyl 1-[2-[(2-phenylcyclohexylidene)amino]oxyethyl]piperidine-3-carboxylate
CID 173328439
ethyl 1-[2-(4-methylphenoxy)ethyl]piperidine-3-carboxylate
CID 6459024
ethyl (3R)-1-[2-[(Z)-(2-methylphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylate
CID 131719893
ethyl (3S)-1-propylpiperidine-3-carboxylate
CID 51669174

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[2-[bis(3-ethylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[2-[bis(3-ethylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylate (CID 10838603) is ethyl (3R)-1-[2-[bis(3-ethylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[2-[bis(3-ethylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[2-[bis(3-ethylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(CCON=C(c2sccc2CC)c2sccc2CC)C1.
What is the InChIKey of ethyl (3R)-1-[2-[bis(3-ethylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylate?
The InChIKey is XUXOCRQCYLDQGU-LJQANCHMSA-N. The full InChI is InChI=1S/C23H32N2O3S2/c1-4-17-9-14-29-21(17)20(22-18(5-2)10-15-30-22)24-28-13-12-25-11-7-8-19(16-25)23(26)27-6-3/h9-10,14-15,19H,4-8,11-13,16H2,1-3H3/t19-/m1/s1.
What are the key properties of ethyl (3R)-1-[2-[bis(3-ethylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylate?
ethyl (3R)-1-[2-[bis(3-ethylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylate has a molecular weight of 448.65 g/mol, XLogP of 4.98, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[2-[bis(3-ethylthiophen-2-yl)methylideneamino]oxyethyl]piperidine-3-carboxylate is sourced from PubChem (CID 10838603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).