N-[6-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-6-azaspiro[2.5]octan-2-yl]-N-(thiophen-3-ylmethyl)acetamide

C22H28N4O2S — CID 167924727

About N-[6-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-6-azaspiro[2.5]octan-2-yl]-N-(thiophen-3-ylmethyl)acetamide

N-[6-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-6-azaspiro[2.5]octan-2-yl]-N-(thiophen-3-ylmethyl)acetamide (PubChem CID 167924727) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is N-[6-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-6-azaspiro[2.5]octan-2-yl]-N-(thiophen-3-ylmethyl)acetamide.

Molecular Properties

• Compound Name: N-[6-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-6-azaspiro[2.5]octan-2-yl]-N-(thiophen-3-ylmethyl)acetamide
• PubChem CID: 167924727
• Molecular Formula: C22H28N4O2S
• Molecular Weight: 412.56 g/mol
• Exact Mass: 412.19
• IUPAC Name: N-[6-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-6-azaspiro[2.5]octan-2-yl]-N-(thiophen-3-ylmethyl)acetamide
• SMILES: C#CCCC1(CCC(=O)N2CCC3(CC2)CC3N(Cc2ccsc2)C(C)=O)N=N1
• InChI: InChI=1S/C22H28N4O2S/c1-3-4-7-22(23-24-22)8-5-20(28)25-11-9-21(10-12-25)14-19(21)26(17(2)27)15-18-6-13-29-16-18/h1,6,13,16,19H,4-5,7-12,14-15H2,2H3
• InChIKey: CZXNQHVAKULALI-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 65.34 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.56
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-6-azaspiro[2.5]octan-2-yl]-N-(thiophen-3-ylmethyl)acetamide?

The IUPAC name of N-[6-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-6-azaspiro[2.5]octan-2-yl]-N-(thiophen-3-ylmethyl)acetamide (CID 167924727) is N-[6-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-6-azaspiro[2.5]octan-2-yl]-N-(thiophen-3-ylmethyl)acetamide.

What is the SMILES notation for N-[6-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-6-azaspiro[2.5]octan-2-yl]-N-(thiophen-3-ylmethyl)acetamide?

The canonical SMILES for N-[6-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-6-azaspiro[2.5]octan-2-yl]-N-(thiophen-3-ylmethyl)acetamide is C#CCCC1(CCC(=O)N2CCC3(CC2)CC3N(Cc2ccsc2)C(C)=O)N=N1.

What is the InChIKey of N-[6-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-6-azaspiro[2.5]octan-2-yl]-N-(thiophen-3-ylmethyl)acetamide?

The InChIKey is CZXNQHVAKULALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-3-4-7-22(23-24-22)8-5-20(28)25-11-9-21(10-12-25)14-19(21)26(17(2)27)15-18-6-13-29-16-18/h1,6,13,16,19H,4-5,7-12,14-15H2,2H3.

What are the key properties of N-[6-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-6-azaspiro[2.5]octan-2-yl]-N-(thiophen-3-ylmethyl)acetamide?

N-[6-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-6-azaspiro[2.5]octan-2-yl]-N-(thiophen-3-ylmethyl)acetamide has a molecular weight of 412.56 g/mol, XLogP of 3.83, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-6-azaspiro[2.5]octan-2-yl]-N-(thiophen-3-ylmethyl)acetamide is sourced from PubChem (CID 167924727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).