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

C27H37N7O2S — CID 177253929

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-hydroxycyclopropyl)-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-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 177253929) has the molecular formula C27H37N7O2S and a molecular weight of 523.71 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-hydroxycyclopropyl)-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-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
• PubChem CID: 177253929
• Molecular Formula: C27H37N7O2S
• Molecular Weight: 523.71 g/mol
• Exact Mass: 523.27
• 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-hydroxycyclopropyl)-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(O)CC8)n[nH]7)C6)C5)C4)(C2)C3)s1
• InChI: InChI=1S/C27H37N7O2S/c1-23(2,3)8-18-29-32-21(37-18)26-11-25(12-26,13-26)17-9-33(10-17)22(35)34-14-24(15-34)6-16(7-24)19-28-20(31-30-19)27(36)4-5-27/h16-17,36H,4-15H2,1-3H3,(H,28,30,31)
• InChIKey: XWJZGCVMWALFGH-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 111.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.71
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-hydroxycyclopropyl)-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-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone (CID 177253929) 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-hydroxycyclopropyl)-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-hydroxycyclopropyl)-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-hydroxycyclopropyl)-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(O)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-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone?

The InChIKey is XWJZGCVMWALFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N7O2S/c1-23(2,3)8-18-29-32-21(37-18)26-11-25(12-26,13-26)17-9-33(10-17)22(35)34-14-24(15-34)6-16(7-24)19-28-20(31-30-19)27(36)4-5-27/h16-17,36H,4-15H2,1-3H3,(H,28,30,31).

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-hydroxycyclopropyl)-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-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 523.71 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 177253929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).