[(E)-1-(1,3-thiazol-2-yl)ethylideneamino] piperidine-1-carboxylate

C11H15N3O2S — CID 44521939

IUPAC[(E)-1-(1,3-thiazol-2-yl)ethylideneamino] piperidine-1-carboxylate
SMILESC/C(=N\OC(=O)N1CCCCC1)c1nccs1
InChIInChI=1S/C11H15N3O2S/c1-9(10-12-5-8-17-10)13-16-11(15)14-6-3-2-4-7-14/h5,8H,2-4,6-7H2,1H3/b13-9+
InChIKeyHPXPOGBPHVQJQV-UKTHLTGXSA-N
MW253.33 g/mol
LogP2.49
Rot. Bonds2

About [(E)-1-(1,3-thiazol-2-yl)ethylideneamino] piperidine-1-carboxylate

[(E)-1-(1,3-thiazol-2-yl)ethylideneamino] piperidine-1-carboxylate (PubChem CID 44521939) has the molecular formula C11H15N3O2S and a molecular weight of 253.33 g/mol. Its IUPAC name is [(E)-1-(1,3-thiazol-2-yl)ethylideneamino] piperidine-1-carboxylate.

Molecular Properties

Compound Name[(E)-1-(1,3-thiazol-2-yl)ethylideneamino] piperidine-1-carboxylate
PubChem CID44521939
Molecular FormulaC11H15N3O2S
Molecular Weight253.33 g/mol
Exact Mass253.09
IUPAC Name[(E)-1-(1,3-thiazol-2-yl)ethylideneamino] piperidine-1-carboxylate
SMILESC/C(=N\OC(=O)N1CCCCC1)c1nccs1
InChIInChI=1S/C11H15N3O2S/c1-9(10-12-5-8-17-10)13-16-11(15)14-6-3-2-4-7-14/h5,8H,2-4,6-7H2,1H3/b13-9+
InChIKeyHPXPOGBPHVQJQV-UKTHLTGXSA-N
XLogP2.49
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [(E)-1-(1,3-thiazol-2-yl)ethylideneamino] piperidine-1-carboxylate?
The IUPAC name of [(E)-1-(1,3-thiazol-2-yl)ethylideneamino] piperidine-1-carboxylate (CID 44521939) is [(E)-1-(1,3-thiazol-2-yl)ethylideneamino] piperidine-1-carboxylate.
What is the SMILES notation for [(E)-1-(1,3-thiazol-2-yl)ethylideneamino] piperidine-1-carboxylate?
The canonical SMILES for [(E)-1-(1,3-thiazol-2-yl)ethylideneamino] piperidine-1-carboxylate is C/C(=N\OC(=O)N1CCCCC1)c1nccs1.
What is the InChIKey of [(E)-1-(1,3-thiazol-2-yl)ethylideneamino] piperidine-1-carboxylate?
The InChIKey is HPXPOGBPHVQJQV-UKTHLTGXSA-N. The full InChI is InChI=1S/C11H15N3O2S/c1-9(10-12-5-8-17-10)13-16-11(15)14-6-3-2-4-7-14/h5,8H,2-4,6-7H2,1H3/b13-9+.
What are the key properties of [(E)-1-(1,3-thiazol-2-yl)ethylideneamino] piperidine-1-carboxylate?
[(E)-1-(1,3-thiazol-2-yl)ethylideneamino] piperidine-1-carboxylate has a molecular weight of 253.33 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(1,3-thiazol-2-yl)ethylideneamino] piperidine-1-carboxylate is sourced from PubChem (CID 44521939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).