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

C30H33F3N6O6S — CID 118619619

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

ethyl 1-[5-[[5-(acetyloxymethyl)-4-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate (PubChem CID 118619619) has the molecular formula C30H33F3N6O6S and a molecular weight of 662.69 g/mol. Its IUPAC name is ethyl 1-[5-[[5-(acetyloxymethyl)-4-[4-morpholin-4-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-morpholin-4-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate
• PubChem CID: 118619619
• Molecular Formula: C30H33F3N6O6S
• Molecular Weight: 662.69 g/mol
• Exact Mass: 662.21
• IUPAC Name: ethyl 1-[5-[[5-(acetyloxymethyl)-4-[4-morpholin-4-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(N5CCOCC5)c(C(F)(F)F)c4)c(COC(C)=O)s3)cn2)CC1
• InChI: InChI=1S/C30H33F3N6O6S/c1-3-44-28(42)19-6-8-39(9-7-19)25-16-34-22(15-35-25)27(41)37-29-36-26(24(46-29)17-45-18(2)40)20-4-5-23(21(14-20)30(31,32)33)38-10-12-43-13-11-38/h4-5,14-16,19H,3,6-13,17H2,1-2H3,(H,36,37,41)
• InChIKey: WLDZCBDMIUKMSY-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 136.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.69
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-[[5-(acetyloxymethyl)-4-[4-morpholin-4-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-morpholin-4-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate (CID 118619619) is ethyl 1-[5-[[5-(acetyloxymethyl)-4-[4-morpholin-4-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-morpholin-4-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-morpholin-4-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(N5CCOCC5)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-morpholin-4-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate?

The InChIKey is WLDZCBDMIUKMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N6O6S/c1-3-44-28(42)19-6-8-39(9-7-19)25-16-34-22(15-35-25)27(41)37-29-36-26(24(46-29)17-45-18(2)40)20-4-5-23(21(14-20)30(31,32)33)38-10-12-43-13-11-38/h4-5,14-16,19H,3,6-13,17H2,1-2H3,(H,36,37,41).

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

ethyl 1-[5-[[5-(acetyloxymethyl)-4-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate has a molecular weight of 662.69 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[5-[[5-(acetyloxymethyl)-4-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 118619619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).