1-[7-benzyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-2-yl]-2-thiophen-2-ylethanone

C22H25N5OS — CID 146068768

About 1-[7-benzyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-2-yl]-2-thiophen-2-ylethanone

1-[7-benzyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-2-yl]-2-thiophen-2-ylethanone (PubChem CID 146068768) has the molecular formula C22H25N5OS and a molecular weight of 407.54 g/mol. Its IUPAC name is 1-[7-benzyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-2-yl]-2-thiophen-2-ylethanone.

Molecular Properties

• Compound Name: 1-[7-benzyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-2-yl]-2-thiophen-2-ylethanone
• PubChem CID: 146068768
• Molecular Formula: C22H25N5OS
• Molecular Weight: 407.54 g/mol
• Exact Mass: 407.18
• IUPAC Name: 1-[7-benzyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-2-yl]-2-thiophen-2-ylethanone
• SMILES: Cc1nc(C2CN(Cc3ccccc3)CC23CN(C(=O)Cc2cccs2)C3)n[nH]1
• InChI: InChI=1S/C22H25N5OS/c1-16-23-21(25-24-16)19-12-26(11-17-6-3-2-4-7-17)13-22(19)14-27(15-22)20(28)10-18-8-5-9-29-18/h2-9,19H,10-15H2,1H3,(H,23,24,25)
• InChIKey: PKXHBKBDIIFPQB-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.54
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[7-benzyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-2-yl]-2-thiophen-2-ylethanone?

The IUPAC name of 1-[7-benzyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-2-yl]-2-thiophen-2-ylethanone (CID 146068768) is 1-[7-benzyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-2-yl]-2-thiophen-2-ylethanone.

What is the SMILES notation for 1-[7-benzyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-2-yl]-2-thiophen-2-ylethanone?

The canonical SMILES for 1-[7-benzyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-2-yl]-2-thiophen-2-ylethanone is Cc1nc(C2CN(Cc3ccccc3)CC23CN(C(=O)Cc2cccs2)C3)n[nH]1.

What is the InChIKey of 1-[7-benzyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-2-yl]-2-thiophen-2-ylethanone?

The InChIKey is PKXHBKBDIIFPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5OS/c1-16-23-21(25-24-16)19-12-26(11-17-6-3-2-4-7-17)13-22(19)14-27(15-22)20(28)10-18-8-5-9-29-18/h2-9,19H,10-15H2,1H3,(H,23,24,25).

What are the key properties of 1-[7-benzyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-2-yl]-2-thiophen-2-ylethanone?

1-[7-benzyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-2-yl]-2-thiophen-2-ylethanone has a molecular weight of 407.54 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-benzyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,7-diazaspiro[3.4]octan-2-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 146068768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).