2,6-dimethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide

C27H27F3N4O2S — CID 134136488

About 2,6-dimethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide

2,6-dimethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide (PubChem CID 134136488) has the molecular formula C27H27F3N4O2S and a molecular weight of 528.60 g/mol. Its IUPAC name is 2,6-dimethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide.

Molecular Properties

• Compound Name: 2,6-dimethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
• PubChem CID: 134136488
• Molecular Formula: C27H27F3N4O2S
• Molecular Weight: 528.60 g/mol
• Exact Mass: 528.18
• IUPAC Name: 2,6-dimethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
• SMILES: Cc1cn2nc(C)c(C(=O)NCc3ccc(N4CCC(c5ccc(OC(F)(F)F)cc5)CC4)cc3)c2s1
• InChI: InChI=1S/C27H27F3N4O2S/c1-17-16-34-26(37-17)24(18(2)32-34)25(35)31-15-19-3-7-22(8-4-19)33-13-11-21(12-14-33)20-5-9-23(10-6-20)36-27(28,29)30/h3-10,16,21H,11-15H2,1-2H3,(H,31,35)
• InChIKey: ANPKNJXGUNDLLU-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 58.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.60
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide?

The IUPAC name of 2,6-dimethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide (CID 134136488) is 2,6-dimethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide.

What is the SMILES notation for 2,6-dimethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide?

The canonical SMILES for 2,6-dimethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide is Cc1cn2nc(C)c(C(=O)NCc3ccc(N4CCC(c5ccc(OC(F)(F)F)cc5)CC4)cc3)c2s1.

What is the InChIKey of 2,6-dimethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide?

The InChIKey is ANPKNJXGUNDLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O2S/c1-17-16-34-26(37-17)24(18(2)32-34)25(35)31-15-19-3-7-22(8-4-19)33-13-11-21(12-14-33)20-5-9-23(10-6-20)36-27(28,29)30/h3-10,16,21H,11-15H2,1-2H3,(H,31,35).

What are the key properties of 2,6-dimethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide?

2,6-dimethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide has a molecular weight of 528.60 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dimethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide is sourced from PubChem (CID 134136488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).