2-[2-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]ethyl]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide

C29H33F3N4O2S — CID 159336276

About 2-[2-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]ethyl]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide

2-[2-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]ethyl]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide (PubChem CID 159336276) has the molecular formula C29H33F3N4O2S and a molecular weight of 558.67 g/mol. Its IUPAC name is 2-[2-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]ethyl]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[2-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]ethyl]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 159336276
• Molecular Formula: C29H33F3N4O2S
• Molecular Weight: 558.67 g/mol
• Exact Mass: 558.23
• IUPAC Name: 2-[2-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]ethyl]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide
• SMILES: CN(C)CCNC(=O)c1csc(CC[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccccc2)n1
• InChI: InChI=1S/C29H33F3N4O2S/c1-36(2)15-14-33-28(37)24-17-39-25(34-24)13-10-20-9-11-21-26(18-6-4-3-5-7-18)35-23-12-8-19(29(30,31)32)16-22(23)27(21)38-20/h3-8,12,16-17,20-21,26-27,35H,9-11,13-15H2,1-2H3,(H,33,37)/t20-,21+,26+,27+/m1/s1
• InChIKey: UCNHNBAUSHRVSC-OTOHDBPVSA-N
• XLogP: 6.09
• TPSA: 66.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.67
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]ethyl]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[2-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]ethyl]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide (CID 159336276) is 2-[2-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]ethyl]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[2-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]ethyl]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[2-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]ethyl]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide is CN(C)CCNC(=O)c1csc(CC[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccccc2)n1.

What is the InChIKey of 2-[2-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]ethyl]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide?

The InChIKey is UCNHNBAUSHRVSC-OTOHDBPVSA-N. The full InChI is InChI=1S/C29H33F3N4O2S/c1-36(2)15-14-33-28(37)24-17-39-25(34-24)13-10-20-9-11-21-26(18-6-4-3-5-7-18)35-23-12-8-19(29(30,31)32)16-22(23)27(21)38-20/h3-8,12,16-17,20-21,26-27,35H,9-11,13-15H2,1-2H3,(H,33,37)/t20-,21+,26+,27+/m1/s1.

What are the key properties of 2-[2-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]ethyl]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide?

2-[2-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]ethyl]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 558.67 g/mol, XLogP of 6.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]ethyl]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 159336276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).