ethyl 2-[2-(1-prop-2-enoylpiperidin-4-yl)-1,3-thiazol-4-yl]acetate

C15H20N2O3S — CID 166408511

IUPACethyl 2-[2-(1-prop-2-enoylpiperidin-4-yl)-1,3-thiazol-4-yl]acetate
SMILESC=CC(=O)N1CCC(c2nc(CC(=O)OCC)cs2)CC1
InChIInChI=1S/C15H20N2O3S/c1-3-13(18)17-7-5-11(6-8-17)15-16-12(10-21-15)9-14(19)20-4-2/h3,10-11H,1,4-9H2,2H3
InChIKeyXDAUEDSILJZMLR-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.14
Rot. Bonds5

About ethyl 2-[2-(1-prop-2-enoylpiperidin-4-yl)-1,3-thiazol-4-yl]acetate

ethyl 2-[2-(1-prop-2-enoylpiperidin-4-yl)-1,3-thiazol-4-yl]acetate (PubChem CID 166408511) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is ethyl 2-[2-(1-prop-2-enoylpiperidin-4-yl)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(1-prop-2-enoylpiperidin-4-yl)-1,3-thiazol-4-yl]acetate
PubChem CID166408511
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Nameethyl 2-[2-(1-prop-2-enoylpiperidin-4-yl)-1,3-thiazol-4-yl]acetate
SMILESC=CC(=O)N1CCC(c2nc(CC(=O)OCC)cs2)CC1
InChIInChI=1S/C15H20N2O3S/c1-3-13(18)17-7-5-11(6-8-17)15-16-12(10-21-15)9-14(19)20-4-2/h3,10-11H,1,4-9H2,2H3
InChIKeyXDAUEDSILJZMLR-UHFFFAOYSA-N
XLogP2.14
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(1-prop-2-enoylpiperidin-4-yl)-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-(1-prop-2-enoylpiperidin-4-yl)-1,3-thiazol-4-yl]acetate (CID 166408511) is ethyl 2-[2-(1-prop-2-enoylpiperidin-4-yl)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(1-prop-2-enoylpiperidin-4-yl)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-(1-prop-2-enoylpiperidin-4-yl)-1,3-thiazol-4-yl]acetate is C=CC(=O)N1CCC(c2nc(CC(=O)OCC)cs2)CC1.
What is the InChIKey of ethyl 2-[2-(1-prop-2-enoylpiperidin-4-yl)-1,3-thiazol-4-yl]acetate?
The InChIKey is XDAUEDSILJZMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-3-13(18)17-7-5-11(6-8-17)15-16-12(10-21-15)9-14(19)20-4-2/h3,10-11H,1,4-9H2,2H3.
What are the key properties of ethyl 2-[2-(1-prop-2-enoylpiperidin-4-yl)-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-(1-prop-2-enoylpiperidin-4-yl)-1,3-thiazol-4-yl]acetate has a molecular weight of 308.40 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(1-prop-2-enoylpiperidin-4-yl)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 166408511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).