ethyl 2-[3-[2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-2-oxoethyl]-2-oxoimidazol-1-yl]acetate

C32H44N4O5S — CID 68699172

About ethyl 2-[3-[2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-2-oxoethyl]-2-oxoimidazol-1-yl]acetate

ethyl 2-[3-[2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-2-oxoethyl]-2-oxoimidazol-1-yl]acetate (PubChem CID 68699172) has the molecular formula C32H44N4O5S and a molecular weight of 596.79 g/mol. Its IUPAC name is ethyl 2-[3-[2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-2-oxoethyl]-2-oxoimidazol-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[3-[2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-2-oxoethyl]-2-oxoimidazol-1-yl]acetate
• PubChem CID: 68699172
• Molecular Formula: C32H44N4O5S
• Molecular Weight: 596.79 g/mol
• Exact Mass: 596.30
• IUPAC Name: ethyl 2-[3-[2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-2-oxoethyl]-2-oxoimidazol-1-yl]acetate
• SMILES: CCOC(=O)Cn1ccn(CC(=O)N2CCC(c3csc(-c4cc(C(C)(C)C)c(OC)c(C(C)(C)C)c4)n3)CC2)c1=O
• InChI: InChI=1S/C32H44N4O5S/c1-9-41-27(38)19-36-15-14-35(30(36)39)18-26(37)34-12-10-21(11-13-34)25-20-42-29(33-25)22-16-23(31(2,3)4)28(40-8)24(17-22)32(5,6)7/h14-17,20-21H,9-13,18-19H2,1-8H3
• InChIKey: GSKBQHGUFMVVDR-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 95.66 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.79
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-2-oxoethyl]-2-oxoimidazol-1-yl]acetate?

The IUPAC name of ethyl 2-[3-[2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-2-oxoethyl]-2-oxoimidazol-1-yl]acetate (CID 68699172) is ethyl 2-[3-[2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-2-oxoethyl]-2-oxoimidazol-1-yl]acetate.

What is the SMILES notation for ethyl 2-[3-[2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-2-oxoethyl]-2-oxoimidazol-1-yl]acetate?

The canonical SMILES for ethyl 2-[3-[2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-2-oxoethyl]-2-oxoimidazol-1-yl]acetate is CCOC(=O)Cn1ccn(CC(=O)N2CCC(c3csc(-c4cc(C(C)(C)C)c(OC)c(C(C)(C)C)c4)n3)CC2)c1=O.

What is the InChIKey of ethyl 2-[3-[2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-2-oxoethyl]-2-oxoimidazol-1-yl]acetate?

The InChIKey is GSKBQHGUFMVVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N4O5S/c1-9-41-27(38)19-36-15-14-35(30(36)39)18-26(37)34-12-10-21(11-13-34)25-20-42-29(33-25)22-16-23(31(2,3)4)28(40-8)24(17-22)32(5,6)7/h14-17,20-21H,9-13,18-19H2,1-8H3.

What are the key properties of ethyl 2-[3-[2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-2-oxoethyl]-2-oxoimidazol-1-yl]acetate?

ethyl 2-[3-[2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-2-oxoethyl]-2-oxoimidazol-1-yl]acetate has a molecular weight of 596.79 g/mol, XLogP of 5.35, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-2-oxoethyl]-2-oxoimidazol-1-yl]acetate is sourced from PubChem (CID 68699172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).