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

C26H25ClF3N5O5S — CID 118619615

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

ethyl 1-[5-[[5-(acetyloxymethyl)-4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate (PubChem CID 118619615) has the molecular formula C26H25ClF3N5O5S and a molecular weight of 612.03 g/mol. Its IUPAC name is ethyl 1-[5-[[5-(acetyloxymethyl)-4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[5-[[5-(acetyloxymethyl)-4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate
• PubChem CID: 118619615
• Molecular Formula: C26H25ClF3N5O5S
• Molecular Weight: 612.03 g/mol
• Exact Mass: 611.12
• IUPAC Name: ethyl 1-[5-[[5-(acetyloxymethyl)-4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(c2cnc(C(=O)Nc3nc(-c4ccc(Cl)c(C(F)(F)F)c4)c(COC(C)=O)s3)cn2)CC1
• InChI: InChI=1S/C26H25ClF3N5O5S/c1-3-39-24(38)15-6-8-35(9-7-15)21-12-31-19(11-32-21)23(37)34-25-33-22(20(41-25)13-40-14(2)36)16-4-5-18(27)17(10-16)26(28,29)30/h4-5,10-12,15H,3,6-9,13H2,1-2H3,(H,33,34,37)
• InChIKey: LWKICBQPDVMHQU-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 123.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.03
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of ethyl 1-[5-[[5-(acetyloxymethyl)-4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate (CID 118619615) is ethyl 1-[5-[[5-(acetyloxymethyl)-4-[4-chloro-3-(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-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[5-[[5-(acetyloxymethyl)-4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cnc(C(=O)Nc3nc(-c4ccc(Cl)c(C(F)(F)F)c4)c(COC(C)=O)s3)cn2)CC1.

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

The InChIKey is LWKICBQPDVMHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF3N5O5S/c1-3-39-24(38)15-6-8-35(9-7-15)21-12-31-19(11-32-21)23(37)34-25-33-22(20(41-25)13-40-14(2)36)16-4-5-18(27)17(10-16)26(28,29)30/h4-5,10-12,15H,3,6-9,13H2,1-2H3,(H,33,34,37).

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

ethyl 1-[5-[[5-(acetyloxymethyl)-4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate has a molecular weight of 612.03 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[5-[[5-(acetyloxymethyl)-4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 118619615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).