ethyl 5-[2-[1-(4-ethoxy-2-methyl-4-oxobut-2-enyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate

C21H27N3O5S — CID 4998131

IUPACethyl 5-[2-[1-(4-ethoxy-2-methyl-4-oxobut-2-enyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)C=C(C)CN1CCC(c2nc(-c3cc(C(=O)OCC)no3)cs2)CC1
InChIInChI=1S/C21H27N3O5S/c1-4-27-19(25)10-14(3)12-24-8-6-15(7-9-24)20-22-17(13-30-20)18-11-16(23-29-18)21(26)28-5-2/h10-11,13,15H,4-9,12H2,1-3H3
InChIKeyDHHCWETXJNGGGN-UHFFFAOYSA-N
MW433.53 g/mol
LogP3.66
Rot. Bonds8

About ethyl 5-[2-[1-(4-ethoxy-2-methyl-4-oxobut-2-enyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate

ethyl 5-[2-[1-(4-ethoxy-2-methyl-4-oxobut-2-enyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate (PubChem CID 4998131) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol. Its IUPAC name is ethyl 5-[2-[1-(4-ethoxy-2-methyl-4-oxobut-2-enyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[1-(4-ethoxy-2-methyl-4-oxobut-2-enyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate
PubChem CID4998131
Molecular FormulaC21H27N3O5S
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC Nameethyl 5-[2-[1-(4-ethoxy-2-methyl-4-oxobut-2-enyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)C=C(C)CN1CCC(c2nc(-c3cc(C(=O)OCC)no3)cs2)CC1
InChIInChI=1S/C21H27N3O5S/c1-4-27-19(25)10-14(3)12-24-8-6-15(7-9-24)20-22-17(13-30-20)18-11-16(23-29-18)21(26)28-5-2/h10-11,13,15H,4-9,12H2,1-3H3
InChIKeyDHHCWETXJNGGGN-UHFFFAOYSA-N
XLogP3.66
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 5-[2-[1-(4-ethoxy-2-methyl-4-oxobut-2-enyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-[2-[1-(4-ethoxy-2-methyl-4-oxobut-2-enyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate (CID 4998131) is ethyl 5-[2-[1-(4-ethoxy-2-methyl-4-oxobut-2-enyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-[1-(4-ethoxy-2-methyl-4-oxobut-2-enyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-[1-(4-ethoxy-2-methyl-4-oxobut-2-enyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate is CCOC(=O)C=C(C)CN1CCC(c2nc(-c3cc(C(=O)OCC)no3)cs2)CC1.
What is the InChIKey of ethyl 5-[2-[1-(4-ethoxy-2-methyl-4-oxobut-2-enyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate?
The InChIKey is DHHCWETXJNGGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5S/c1-4-27-19(25)10-14(3)12-24-8-6-15(7-9-24)20-22-17(13-30-20)18-11-16(23-29-18)21(26)28-5-2/h10-11,13,15H,4-9,12H2,1-3H3.
What are the key properties of ethyl 5-[2-[1-(4-ethoxy-2-methyl-4-oxobut-2-enyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate?
ethyl 5-[2-[1-(4-ethoxy-2-methyl-4-oxobut-2-enyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate has a molecular weight of 433.53 g/mol, XLogP of 3.66, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[1-(4-ethoxy-2-methyl-4-oxobut-2-enyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 4998131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).