3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-[4-methyl-5-(trifluoromethyl)-1,3-thiazol-2-yl]cyclobutane-1-carboxamide

C22H19F3N6O2S — CID 168974470

About 3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-[4-methyl-5-(trifluoromethyl)-1,3-thiazol-2-yl]cyclobutane-1-carboxamide

3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-[4-methyl-5-(trifluoromethyl)-1,3-thiazol-2-yl]cyclobutane-1-carboxamide (PubChem CID 168974470) has the molecular formula C22H19F3N6O2S and a molecular weight of 488.50 g/mol. Its IUPAC name is 3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-[4-methyl-5-(trifluoromethyl)-1,3-thiazol-2-yl]cyclobutane-1-carboxamide.

Molecular Properties

• Compound Name: 3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-[4-methyl-5-(trifluoromethyl)-1,3-thiazol-2-yl]cyclobutane-1-carboxamide
• PubChem CID: 168974470
• Molecular Formula: C22H19F3N6O2S
• Molecular Weight: 488.50 g/mol
• Exact Mass: 488.12
• IUPAC Name: 3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-[4-methyl-5-(trifluoromethyl)-1,3-thiazol-2-yl]cyclobutane-1-carboxamide
• SMILES: Cc1nc(-c2ccc3ccnc(NC4CC(C(=O)Nc5nc(C)c(C(F)(F)F)s5)C4)c3c2)no1
• InChI: InChI=1S/C22H19F3N6O2S/c1-10-17(22(23,24)25)34-21(27-10)30-20(32)14-7-15(8-14)29-19-16-9-13(18-28-11(2)33-31-18)4-3-12(16)5-6-26-19/h3-6,9,14-15H,7-8H2,1-2H3,(H,26,29)(H,27,30,32)
• InChIKey: KWLHAKLFERTGMA-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 105.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.50
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-[4-methyl-5-(trifluoromethyl)-1,3-thiazol-2-yl]cyclobutane-1-carboxamide?

The IUPAC name of 3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-[4-methyl-5-(trifluoromethyl)-1,3-thiazol-2-yl]cyclobutane-1-carboxamide (CID 168974470) is 3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-[4-methyl-5-(trifluoromethyl)-1,3-thiazol-2-yl]cyclobutane-1-carboxamide.

What is the SMILES notation for 3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-[4-methyl-5-(trifluoromethyl)-1,3-thiazol-2-yl]cyclobutane-1-carboxamide?

The canonical SMILES for 3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-[4-methyl-5-(trifluoromethyl)-1,3-thiazol-2-yl]cyclobutane-1-carboxamide is Cc1nc(-c2ccc3ccnc(NC4CC(C(=O)Nc5nc(C)c(C(F)(F)F)s5)C4)c3c2)no1.

What is the InChIKey of 3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-[4-methyl-5-(trifluoromethyl)-1,3-thiazol-2-yl]cyclobutane-1-carboxamide?

The InChIKey is KWLHAKLFERTGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N6O2S/c1-10-17(22(23,24)25)34-21(27-10)30-20(32)14-7-15(8-14)29-19-16-9-13(18-28-11(2)33-31-18)4-3-12(16)5-6-26-19/h3-6,9,14-15H,7-8H2,1-2H3,(H,26,29)(H,27,30,32).

What are the key properties of 3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-[4-methyl-5-(trifluoromethyl)-1,3-thiazol-2-yl]cyclobutane-1-carboxamide?

3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-[4-methyl-5-(trifluoromethyl)-1,3-thiazol-2-yl]cyclobutane-1-carboxamide has a molecular weight of 488.50 g/mol, XLogP of 5.21, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]-N-[4-methyl-5-(trifluoromethyl)-1,3-thiazol-2-yl]cyclobutane-1-carboxamide is sourced from PubChem (CID 168974470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).