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

C27H31F3N6O4S — CID 126550409

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

ethyl 1-[5-[hydroxy-[[4-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]methyl]pyrazin-2-yl]piperidine-4-carboxylate (PubChem CID 126550409) has the molecular formula C27H31F3N6O4S and a molecular weight of 592.64 g/mol. Its IUPAC name is ethyl 1-[5-[hydroxy-[[4-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]methyl]pyrazin-2-yl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[5-[hydroxy-[[4-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]methyl]pyrazin-2-yl]piperidine-4-carboxylate
• PubChem CID: 126550409
• Molecular Formula: C27H31F3N6O4S
• Molecular Weight: 592.64 g/mol
• Exact Mass: 592.21
• IUPAC Name: ethyl 1-[5-[hydroxy-[[4-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]methyl]pyrazin-2-yl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(c2cnc(C(O)Nc3nc(-c4ccc(N5CCOCC5)c(C(F)(F)F)c4)cs3)cn2)CC1
• InChI: InChI=1S/C27H31F3N6O4S/c1-2-40-25(38)17-5-7-36(8-6-17)23-15-31-20(14-32-23)24(37)34-26-33-21(16-41-26)18-3-4-22(19(13-18)27(28,29)30)35-9-11-39-12-10-35/h3-4,13-17,24,37H,2,5-12H2,1H3,(H,33,34)
• InChIKey: XWQIXEUKZDXCBA-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 112.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.64
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 1-[5-[hydroxy-[[4-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]methyl]pyrazin-2-yl]piperidine-4-carboxylate (CID 126550409) is ethyl 1-[5-[hydroxy-[[4-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]methyl]pyrazin-2-yl]piperidine-4-carboxylate.

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

The canonical SMILES for ethyl 1-[5-[hydroxy-[[4-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]methyl]pyrazin-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cnc(C(O)Nc3nc(-c4ccc(N5CCOCC5)c(C(F)(F)F)c4)cs3)cn2)CC1.

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

The InChIKey is XWQIXEUKZDXCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N6O4S/c1-2-40-25(38)17-5-7-36(8-6-17)23-15-31-20(14-32-23)24(37)34-26-33-21(16-41-26)18-3-4-22(19(13-18)27(28,29)30)35-9-11-39-12-10-35/h3-4,13-17,24,37H,2,5-12H2,1H3,(H,33,34).

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

ethyl 1-[5-[hydroxy-[[4-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]methyl]pyrazin-2-yl]piperidine-4-carboxylate has a molecular weight of 592.64 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[5-[hydroxy-[[4-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]methyl]pyrazin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 126550409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).