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

C24H24F3N5O4S — CID 118619622

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

ethyl 1-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate (PubChem CID 118619622) has the molecular formula C24H24F3N5O4S and a molecular weight of 535.55 g/mol. Its IUPAC name is ethyl 1-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate
• PubChem CID: 118619622
• Molecular Formula: C24H24F3N5O4S
• Molecular Weight: 535.55 g/mol
• Exact Mass: 535.15
• IUPAC Name: ethyl 1-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(c2cnc(C(=O)Nc3nc(-c4ccc(OC)c(C(F)(F)F)c4)cs3)cn2)CC1
• InChI: InChI=1S/C24H24F3N5O4S/c1-3-36-22(34)14-6-8-32(9-7-14)20-12-28-17(11-29-20)21(33)31-23-30-18(13-37-23)15-4-5-19(35-2)16(10-15)24(25,26)27/h4-5,10-14H,3,6-9H2,1-2H3,(H,30,31,33)
• InChIKey: VMYAQWDMEXIWJR-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 106.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.55
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl 1-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate (CID 118619622) is ethyl 1-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate.

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

The canonical SMILES for ethyl 1-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cnc(C(=O)Nc3nc(-c4ccc(OC)c(C(F)(F)F)c4)cs3)cn2)CC1.

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

The InChIKey is VMYAQWDMEXIWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O4S/c1-3-36-22(34)14-6-8-32(9-7-14)20-12-28-17(11-29-20)21(33)31-23-30-18(13-37-23)15-4-5-19(35-2)16(10-15)24(25,26)27/h4-5,10-14H,3,6-9H2,1-2H3,(H,30,31,33).

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

ethyl 1-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate has a molecular weight of 535.55 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[5-[[4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 118619622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).