2-[[(7R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone

C18H28N4O2S — CID 124809543

About 2-[[(7R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone

2-[[(7R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone (PubChem CID 124809543) has the molecular formula C18H28N4O2S and a molecular weight of 364.52 g/mol. Its IUPAC name is 2-[[(7R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone.

Molecular Properties

• Compound Name: 2-[[(7R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone
• PubChem CID: 124809543
• Molecular Formula: C18H28N4O2S
• Molecular Weight: 364.52 g/mol
• Exact Mass: 364.19
• IUPAC Name: 2-[[(7R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone
• SMILES: Cc1cc(CN2CC3(C[C@@H](OCC(=O)N4CCCC4)CS3)C2)n(C)n1
• InChI: InChI=1S/C18H28N4O2S/c1-14-7-15(20(2)19-14)9-21-12-18(13-21)8-16(11-25-18)24-10-17(23)22-5-3-4-6-22/h7,16H,3-6,8-13H2,1-2H3/t16-/m1/s1
• InChIKey: KQAQJIILEKCMEU-MRXNPFEDSA-N
• XLogP: 1.43
• TPSA: 50.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	364.52
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[(7R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone?

The IUPAC name of 2-[[(7R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone (CID 124809543) is 2-[[(7R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone.

What is the SMILES notation for 2-[[(7R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone?

The canonical SMILES for 2-[[(7R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone is Cc1cc(CN2CC3(C[C@@H](OCC(=O)N4CCCC4)CS3)C2)n(C)n1.

What is the InChIKey of 2-[[(7R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone?

The InChIKey is KQAQJIILEKCMEU-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H28N4O2S/c1-14-7-15(20(2)19-14)9-21-12-18(13-21)8-16(11-25-18)24-10-17(23)22-5-3-4-6-22/h7,16H,3-6,8-13H2,1-2H3/t16-/m1/s1.

What are the key properties of 2-[[(7R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone?

2-[[(7R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone has a molecular weight of 364.52 g/mol, XLogP of 1.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(7R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 124809543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).