ethyl 1-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoacetyl]piperidine-4-carboxylate

C13H19N3O4S — CID 108504273

IUPACethyl 1-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoacetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C(=O)NC2=NCCS2)CC1
InChIInChI=1S/C13H19N3O4S/c1-2-20-12(19)9-3-6-16(7-4-9)11(18)10(17)15-13-14-5-8-21-13/h9H,2-8H2,1H3,(H,14,15,17)
InChIKeyIKCIITMPZQRTJD-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.01
Rot. Bonds2

About ethyl 1-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoacetyl]piperidine-4-carboxylate

ethyl 1-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoacetyl]piperidine-4-carboxylate (PubChem CID 108504273) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is ethyl 1-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoacetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoacetyl]piperidine-4-carboxylate
PubChem CID108504273
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Nameethyl 1-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoacetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C(=O)NC2=NCCS2)CC1
InChIInChI=1S/C13H19N3O4S/c1-2-20-12(19)9-3-6-16(7-4-9)11(18)10(17)15-13-14-5-8-21-13/h9H,2-8H2,1H3,(H,14,15,17)
InChIKeyIKCIITMPZQRTJD-UHFFFAOYSA-N
XLogP0.01
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoacetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoacetyl]piperidine-4-carboxylate (CID 108504273) is ethyl 1-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoacetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoacetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoacetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C(=O)NC2=NCCS2)CC1.
What is the InChIKey of ethyl 1-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoacetyl]piperidine-4-carboxylate?
The InChIKey is IKCIITMPZQRTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-2-20-12(19)9-3-6-16(7-4-9)11(18)10(17)15-13-14-5-8-21-13/h9H,2-8H2,1H3,(H,14,15,17).
What are the key properties of ethyl 1-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoacetyl]piperidine-4-carboxylate?
ethyl 1-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoacetyl]piperidine-4-carboxylate has a molecular weight of 313.38 g/mol, XLogP of 0.01, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoacetyl]piperidine-4-carboxylate is sourced from PubChem (CID 108504273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).