ethyl 2-[5-(4-ethylphenyl)-1-(morpholine-4-carbonyl)piperidin-3-yl]-1,3-thiazole-4-carboxylate

C24H31N3O4S — CID 58002411

IUPACethyl 2-[5-(4-ethylphenyl)-1-(morpholine-4-carbonyl)piperidin-3-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(C2CC(c3ccc(CC)cc3)CN(C(=O)N3CCOCC3)C2)n1
InChIInChI=1S/C24H31N3O4S/c1-3-17-5-7-18(8-6-17)19-13-20(22-25-21(16-32-22)23(28)31-4-2)15-27(14-19)24(29)26-9-11-30-12-10-26/h5-8,16,19-20H,3-4,9-15H2,1-2H3
InChIKeyMMCLFEQETNVRGY-UHFFFAOYSA-N
MW457.60 g/mol
LogP3.91
Rot. Bonds5

About ethyl 2-[5-(4-ethylphenyl)-1-(morpholine-4-carbonyl)piperidin-3-yl]-1,3-thiazole-4-carboxylate

ethyl 2-[5-(4-ethylphenyl)-1-(morpholine-4-carbonyl)piperidin-3-yl]-1,3-thiazole-4-carboxylate (PubChem CID 58002411) has the molecular formula C24H31N3O4S and a molecular weight of 457.60 g/mol. Its IUPAC name is ethyl 2-[5-(4-ethylphenyl)-1-(morpholine-4-carbonyl)piperidin-3-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[5-(4-ethylphenyl)-1-(morpholine-4-carbonyl)piperidin-3-yl]-1,3-thiazole-4-carboxylate
PubChem CID58002411
Molecular FormulaC24H31N3O4S
Molecular Weight457.60 g/mol
Exact Mass457.20
IUPAC Nameethyl 2-[5-(4-ethylphenyl)-1-(morpholine-4-carbonyl)piperidin-3-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(C2CC(c3ccc(CC)cc3)CN(C(=O)N3CCOCC3)C2)n1
InChIInChI=1S/C24H31N3O4S/c1-3-17-5-7-18(8-6-17)19-13-20(22-25-21(16-32-22)23(28)31-4-2)15-27(14-19)24(29)26-9-11-30-12-10-26/h5-8,16,19-20H,3-4,9-15H2,1-2H3
InChIKeyMMCLFEQETNVRGY-UHFFFAOYSA-N
XLogP3.91
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(4-ethylphenyl)-1-(morpholine-4-carbonyl)piperidin-3-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[5-(4-ethylphenyl)-1-(morpholine-4-carbonyl)piperidin-3-yl]-1,3-thiazole-4-carboxylate (CID 58002411) is ethyl 2-[5-(4-ethylphenyl)-1-(morpholine-4-carbonyl)piperidin-3-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[5-(4-ethylphenyl)-1-(morpholine-4-carbonyl)piperidin-3-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[5-(4-ethylphenyl)-1-(morpholine-4-carbonyl)piperidin-3-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(C2CC(c3ccc(CC)cc3)CN(C(=O)N3CCOCC3)C2)n1.
What is the InChIKey of ethyl 2-[5-(4-ethylphenyl)-1-(morpholine-4-carbonyl)piperidin-3-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is MMCLFEQETNVRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4S/c1-3-17-5-7-18(8-6-17)19-13-20(22-25-21(16-32-22)23(28)31-4-2)15-27(14-19)24(29)26-9-11-30-12-10-26/h5-8,16,19-20H,3-4,9-15H2,1-2H3.
What are the key properties of ethyl 2-[5-(4-ethylphenyl)-1-(morpholine-4-carbonyl)piperidin-3-yl]-1,3-thiazole-4-carboxylate?
ethyl 2-[5-(4-ethylphenyl)-1-(morpholine-4-carbonyl)piperidin-3-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 457.60 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(4-ethylphenyl)-1-(morpholine-4-carbonyl)piperidin-3-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 58002411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).