tert-butyl 4-methyl-2-[(3R)-3-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate;(2R)-4-[4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazol-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid

C51H60F6N8O13S4 — CID 159905716

About tert-butyl 4-methyl-2-[(3R)-3-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate;(2R)-4-[4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazol-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid

tert-butyl 4-methyl-2-[(3R)-3-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate;(2R)-4-[4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazol-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid (PubChem CID 159905716) has the molecular formula C51H60F6N8O13S4 and a molecular weight of 1235.34 g/mol. Its IUPAC name is tert-butyl 4-methyl-2-[(3R)-3-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate;(2R)-4-[4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazol-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl 4-methyl-2-[(3R)-3-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate;(2R)-4-[4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazol-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid
• PubChem CID: 159905716
• Molecular Formula: C51H60F6N8O13S4
• Molecular Weight: 1235.34 g/mol
• Exact Mass: 1234.31
• IUPAC Name: tert-butyl 4-methyl-2-[(3R)-3-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate;(2R)-4-[4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazol-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid
• SMILES: Cc1nc(N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)[C@@H](C(=O)NCc3ccc(C(C)C)nc3)C2)sc1C(=O)OC(C)(C)C.Cc1nc(N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)[C@@H](C(=O)O)C2)sc1C(=O)OC(C)(C)C
• InChI: InChI=1S/C30H36F3N5O6S2.C21H24F3N3O7S2/c1-18(2)23-12-7-20(15-34-23)16-35-26(39)24-17-37(28-36-19(3)25(45-28)27(40)44-29(4,5)6)13-14-38(24)46(41,42)22-10-8-21(9-11-22)43-30(31,32)33;1-12-16(18(30)34-20(2,3)4)35-19(25-12)26-9-10-27(15(11-26)17(28)29)36(31,32)14-7-5-13(6-8-14)33-21(22,23)24/h7-12,15,18,24H,13-14,16-17H2,1-6H3,(H,35,39);5-8,15H,9-11H2,1-4H3,(H,28,29)/t24-;15-/m11/s1
• InChIKey: NWNSPSNZDBJZIC-STQXWQMSSA-N
• XLogP: 8.29
• TPSA: 257.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1235.34
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-2-[(3R)-3-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate;(2R)-4-[4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazol-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid?

The IUPAC name of tert-butyl 4-methyl-2-[(3R)-3-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate;(2R)-4-[4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazol-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid (CID 159905716) is tert-butyl 4-methyl-2-[(3R)-3-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate;(2R)-4-[4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazol-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid.

What is the SMILES notation for tert-butyl 4-methyl-2-[(3R)-3-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate;(2R)-4-[4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazol-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid?

The canonical SMILES for tert-butyl 4-methyl-2-[(3R)-3-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate;(2R)-4-[4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazol-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid is Cc1nc(N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)[C@@H](C(=O)NCc3ccc(C(C)C)nc3)C2)sc1C(=O)OC(C)(C)C.Cc1nc(N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)[C@@H](C(=O)O)C2)sc1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 4-methyl-2-[(3R)-3-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate;(2R)-4-[4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazol-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid?

The InChIKey is NWNSPSNZDBJZIC-STQXWQMSSA-N. The full InChI is InChI=1S/C30H36F3N5O6S2.C21H24F3N3O7S2/c1-18(2)23-12-7-20(15-34-23)16-35-26(39)24-17-37(28-36-19(3)25(45-28)27(40)44-29(4,5)6)13-14-38(24)46(41,42)22-10-8-21(9-11-22)43-30(31,32)33;1-12-16(18(30)34-20(2,3)4)35-19(25-12)26-9-10-27(15(11-26)17(28)29)36(31,32)14-7-5-13(6-8-14)33-21(22,23)24/h7-12,15,18,24H,13-14,16-17H2,1-6H3,(H,35,39);5-8,15H,9-11H2,1-4H3,(H,28,29)/t24-;15-/m11/s1.

What are the key properties of tert-butyl 4-methyl-2-[(3R)-3-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate;(2R)-4-[4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazol-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid?

tert-butyl 4-methyl-2-[(3R)-3-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate;(2R)-4-[4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazol-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid has a molecular weight of 1235.34 g/mol, XLogP of 8.29, 15 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-methyl-2-[(3R)-3-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylate;(2R)-4-[4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazol-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid is sourced from PubChem (CID 159905716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).