[3-[3-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]-[6-[3-(1-fluorocyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone

C27H36FN7OS — CID 169104722

About [3-[3-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]-[6-[3-(1-fluorocyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone

[3-[3-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]-[6-[3-(1-fluorocyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 169104722) has the molecular formula C27H36FN7OS and a molecular weight of 525.70 g/mol. Its IUPAC name is [3-[3-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]-[6-[3-(1-fluorocyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

• Compound Name: [3-[3-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]-[6-[3-(1-fluorocyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
• PubChem CID: 169104722
• Molecular Formula: C27H36FN7OS
• Molecular Weight: 525.70 g/mol
• Exact Mass: 525.27
• IUPAC Name: [3-[3-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]-[6-[3-(1-fluorocyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
• SMILES: CC(C)(C)Cc1nnc(C23CC(C4CN(C(=O)N5CC6(CC(c7nc(C8(F)CC8)n[nH]7)C6)C5)C4)(C2)C3)s1
• InChI: InChI=1S/C27H36FN7OS/c1-23(2,3)8-18-30-33-21(37-18)26-11-25(12-26,13-26)17-9-34(10-17)22(36)35-14-24(15-35)6-16(7-24)19-29-20(32-31-19)27(28)4-5-27/h16-17H,4-15H2,1-3H3,(H,29,31,32)
• InChIKey: CCYMLVBYERBPFP-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 90.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.70
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-[3-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]-[6-[3-(1-fluorocyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?

The IUPAC name of [3-[3-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]-[6-[3-(1-fluorocyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone (CID 169104722) is [3-[3-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]-[6-[3-(1-fluorocyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone.

What is the SMILES notation for [3-[3-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]-[6-[3-(1-fluorocyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?

The canonical SMILES for [3-[3-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]-[6-[3-(1-fluorocyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone is CC(C)(C)Cc1nnc(C23CC(C4CN(C(=O)N5CC6(CC(c7nc(C8(F)CC8)n[nH]7)C6)C5)C4)(C2)C3)s1.

What is the InChIKey of [3-[3-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]-[6-[3-(1-fluorocyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?

The InChIKey is CCYMLVBYERBPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN7OS/c1-23(2,3)8-18-30-33-21(37-18)26-11-25(12-26,13-26)17-9-34(10-17)22(36)35-14-24(15-35)6-16(7-24)19-29-20(32-31-19)27(28)4-5-27/h16-17H,4-15H2,1-3H3,(H,29,31,32).

What are the key properties of [3-[3-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]-[6-[3-(1-fluorocyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?

[3-[3-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]-[6-[3-(1-fluorocyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 525.70 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]azetidin-1-yl]-[6-[3-(1-fluorocyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 169104722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).