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

C30H33F3N6O5S — CID 118630330

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

ethyl 1-[5-[[5-(acetyloxymethyl)-4-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate (PubChem CID 118630330) has the molecular formula C30H33F3N6O5S and a molecular weight of 646.69 g/mol. Its IUPAC name is ethyl 1-[5-[[5-(acetyloxymethyl)-4-[4-pyrrolidin-1-yl-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-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate
• PubChem CID: 118630330
• Molecular Formula: C30H33F3N6O5S
• Molecular Weight: 646.69 g/mol
• Exact Mass: 646.22
• IUPAC Name: ethyl 1-[5-[[5-(acetyloxymethyl)-4-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(c2cnc(C(=O)Nc3nc(-c4ccc(N5CCCC5)c(C(F)(F)F)c4)c(COC(C)=O)s3)cn2)CC1
• InChI: InChI=1S/C30H33F3N6O5S/c1-3-43-28(42)19-8-12-39(13-9-19)25-16-34-22(15-35-25)27(41)37-29-36-26(24(45-29)17-44-18(2)40)20-6-7-23(38-10-4-5-11-38)21(14-20)30(31,32)33/h6-7,14-16,19H,3-5,8-13,17H2,1-2H3,(H,36,37,41)
• InChIKey: MHSROYWGHDRWSZ-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 126.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	646.69
LogP ≤ 5	5.31
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-[4-pyrrolidin-1-yl-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-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate (CID 118630330) is ethyl 1-[5-[[5-(acetyloxymethyl)-4-[4-pyrrolidin-1-yl-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-pyrrolidin-1-yl-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-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cnc(C(=O)Nc3nc(-c4ccc(N5CCCC5)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-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate?

The InChIKey is MHSROYWGHDRWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N6O5S/c1-3-43-28(42)19-8-12-39(13-9-19)25-16-34-22(15-35-25)27(41)37-29-36-26(24(45-29)17-44-18(2)40)20-6-7-23(38-10-4-5-11-38)21(14-20)30(31,32)33/h6-7,14-16,19H,3-5,8-13,17H2,1-2H3,(H,36,37,41).

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

ethyl 1-[5-[[5-(acetyloxymethyl)-4-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate has a molecular weight of 646.69 g/mol, XLogP of 5.31, 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-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 118630330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).