N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)cyclohexyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C22H26F3N5OS — CID 123239643

About N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)cyclohexyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)cyclohexyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 123239643) has the molecular formula C22H26F3N5OS and a molecular weight of 465.55 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)cyclohexyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

• Compound Name: N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)cyclohexyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• PubChem CID: 123239643
• Molecular Formula: C22H26F3N5OS
• Molecular Weight: 465.55 g/mol
• Exact Mass: 465.18
• IUPAC Name: N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)cyclohexyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• SMILES: Cc1nc(NC(=O)N2c3nc(C4CCCC(C(F)(F)F)C4)ccc3N3CCC2C3)sc1C
• InChI: InChI=1S/C22H26F3N5OS/c1-12-13(2)32-20(26-12)28-21(31)30-16-8-9-29(11-16)18-7-6-17(27-19(18)30)14-4-3-5-15(10-14)22(23,24)25/h6-7,14-16H,3-5,8-11H2,1-2H3,(H,26,28,31)
• InChIKey: NMSGYKLNNFYCQN-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.55
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)cyclohexyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The IUPAC name of N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)cyclohexyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 123239643) is N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)cyclohexyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

What is the SMILES notation for N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)cyclohexyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The canonical SMILES for N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)cyclohexyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is Cc1nc(NC(=O)N2c3nc(C4CCCC(C(F)(F)F)C4)ccc3N3CCC2C3)sc1C.

What is the InChIKey of N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)cyclohexyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The InChIKey is NMSGYKLNNFYCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N5OS/c1-12-13(2)32-20(26-12)28-21(31)30-16-8-9-29(11-16)18-7-6-17(27-19(18)30)14-4-3-5-15(10-14)22(23,24)25/h6-7,14-16H,3-5,8-11H2,1-2H3,(H,26,28,31).

What are the key properties of N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)cyclohexyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)cyclohexyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 465.55 g/mol, XLogP of 5.62, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)cyclohexyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 123239643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).