ethyl 1-[5-[[5-(acetyloxymethyl)-4-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate

C27H28F3N5O6S — CID 118619605

About ethyl 1-[5-[[5-(acetyloxymethyl)-4-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate

ethyl 1-[5-[[5-(acetyloxymethyl)-4-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate (PubChem CID 118619605) has the molecular formula C27H28F3N5O6S and a molecular weight of 607.61 g/mol. Its IUPAC name is ethyl 1-[5-[[5-(acetyloxymethyl)-4-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[5-[[5-(acetyloxymethyl)-4-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate
• PubChem CID: 118619605
• Molecular Formula: C27H28F3N5O6S
• Molecular Weight: 607.61 g/mol
• Exact Mass: 607.17
• IUPAC Name: ethyl 1-[5-[[5-(acetyloxymethyl)-4-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(c2cnc(C(=O)Nc3nc(-c4cc(OC)cc(C(F)(F)F)c4)c(COC(C)=O)s3)cn2)CC1
• InChI: InChI=1S/C27H28F3N5O6S/c1-4-40-25(38)16-5-7-35(8-6-16)22-13-31-20(12-32-22)24(37)34-26-33-23(21(42-26)14-41-15(2)36)17-9-18(27(28,29)30)11-19(10-17)39-3/h9-13,16H,4-8,14H2,1-3H3,(H,33,34,37)
• InChIKey: VQQYZFXOGNYJGQ-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 132.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.61
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-[[5-(acetyloxymethyl)-4-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[5-[[5-(acetyloxymethyl)-4-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate (CID 118619605) is ethyl 1-[5-[[5-(acetyloxymethyl)-4-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[5-[[5-(acetyloxymethyl)-4-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[5-[[5-(acetyloxymethyl)-4-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cnc(C(=O)Nc3nc(-c4cc(OC)cc(C(F)(F)F)c4)c(COC(C)=O)s3)cn2)CC1.

What is the InChIKey of ethyl 1-[5-[[5-(acetyloxymethyl)-4-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate?

The InChIKey is VQQYZFXOGNYJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O6S/c1-4-40-25(38)16-5-7-35(8-6-16)22-13-31-20(12-32-22)24(37)34-26-33-23(21(42-26)14-41-15(2)36)17-9-18(27(28,29)30)11-19(10-17)39-3/h9-13,16H,4-8,14H2,1-3H3,(H,33,34,37).

What are the key properties of ethyl 1-[5-[[5-(acetyloxymethyl)-4-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate?

ethyl 1-[5-[[5-(acetyloxymethyl)-4-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate has a molecular weight of 607.61 g/mol, XLogP of 4.72, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[5-[[5-(acetyloxymethyl)-4-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 118619605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).