[1-(3-thiophen-2-ylphenyl)ethylideneamino] piperidine-1-carboxylate

C18H20N2O2S — CID 75033246

IUPAC[1-(3-thiophen-2-ylphenyl)ethylideneamino] piperidine-1-carboxylate
SMILESCC(=NOC(=O)N1CCCCC1)c1cccc(-c2cccs2)c1
InChIInChI=1S/C18H20N2O2S/c1-14(19-22-18(21)20-10-3-2-4-11-20)15-7-5-8-16(13-15)17-9-6-12-23-17/h5-9,12-13H,2-4,10-11H2,1H3
InChIKeyZKYSOWFYYFJXLF-UHFFFAOYSA-N
MW328.44 g/mol
LogP4.76
Rot. Bonds3

About [1-(3-thiophen-2-ylphenyl)ethylideneamino] piperidine-1-carboxylate

[1-(3-thiophen-2-ylphenyl)ethylideneamino] piperidine-1-carboxylate (PubChem CID 75033246) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is [1-(3-thiophen-2-ylphenyl)ethylideneamino] piperidine-1-carboxylate.

Molecular Properties

Compound Name[1-(3-thiophen-2-ylphenyl)ethylideneamino] piperidine-1-carboxylate
PubChem CID75033246
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Name[1-(3-thiophen-2-ylphenyl)ethylideneamino] piperidine-1-carboxylate
SMILESCC(=NOC(=O)N1CCCCC1)c1cccc(-c2cccs2)c1
InChIInChI=1S/C18H20N2O2S/c1-14(19-22-18(21)20-10-3-2-4-11-20)15-7-5-8-16(13-15)17-9-6-12-23-17/h5-9,12-13H,2-4,10-11H2,1H3
InChIKeyZKYSOWFYYFJXLF-UHFFFAOYSA-N
XLogP4.76
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(3-thiophen-2-ylphenyl)ethylideneamino] piperidine-1-carboxylate?
The IUPAC name of [1-(3-thiophen-2-ylphenyl)ethylideneamino] piperidine-1-carboxylate (CID 75033246) is [1-(3-thiophen-2-ylphenyl)ethylideneamino] piperidine-1-carboxylate.
What is the SMILES notation for [1-(3-thiophen-2-ylphenyl)ethylideneamino] piperidine-1-carboxylate?
The canonical SMILES for [1-(3-thiophen-2-ylphenyl)ethylideneamino] piperidine-1-carboxylate is CC(=NOC(=O)N1CCCCC1)c1cccc(-c2cccs2)c1.
What is the InChIKey of [1-(3-thiophen-2-ylphenyl)ethylideneamino] piperidine-1-carboxylate?
The InChIKey is ZKYSOWFYYFJXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-14(19-22-18(21)20-10-3-2-4-11-20)15-7-5-8-16(13-15)17-9-6-12-23-17/h5-9,12-13H,2-4,10-11H2,1H3.
What are the key properties of [1-(3-thiophen-2-ylphenyl)ethylideneamino] piperidine-1-carboxylate?
[1-(3-thiophen-2-ylphenyl)ethylideneamino] piperidine-1-carboxylate has a molecular weight of 328.44 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-thiophen-2-ylphenyl)ethylideneamino] piperidine-1-carboxylate is sourced from PubChem (CID 75033246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).