2-[[2-amino-5-cyano-1-(4-phenyl-1,3-thiazol-2-yl)-3-azaspiro[5.5]undeca-2,4-dien-4-yl]sulfanyl]-N-quinolin-8-ylacetamide

C31H28N6OS2 — CID 4125677

About 2-[[2-amino-5-cyano-1-(4-phenyl-1,3-thiazol-2-yl)-3-azaspiro[5.5]undeca-2,4-dien-4-yl]sulfanyl]-N-quinolin-8-ylacetamide

2-[[2-amino-5-cyano-1-(4-phenyl-1,3-thiazol-2-yl)-3-azaspiro[5.5]undeca-2,4-dien-4-yl]sulfanyl]-N-quinolin-8-ylacetamide (PubChem CID 4125677) has the molecular formula C31H28N6OS2 and a molecular weight of 564.74 g/mol. Its IUPAC name is 2-[[2-amino-5-cyano-1-(4-phenyl-1,3-thiazol-2-yl)-3-azaspiro[5.5]undeca-2,4-dien-4-yl]sulfanyl]-N-quinolin-8-ylacetamide.

Molecular Properties

• Compound Name: 2-[[2-amino-5-cyano-1-(4-phenyl-1,3-thiazol-2-yl)-3-azaspiro[5.5]undeca-2,4-dien-4-yl]sulfanyl]-N-quinolin-8-ylacetamide
• PubChem CID: 4125677
• Molecular Formula: C31H28N6OS2
• Molecular Weight: 564.74 g/mol
• Exact Mass: 564.18
• IUPAC Name: 2-[[2-amino-5-cyano-1-(4-phenyl-1,3-thiazol-2-yl)-3-azaspiro[5.5]undeca-2,4-dien-4-yl]sulfanyl]-N-quinolin-8-ylacetamide
• SMILES: N#CC1=C(SCC(=O)Nc2cccc3cccnc23)N=C(N)C(c2nc(-c3ccccc3)cs2)C12CCCCC2
• InChI: InChI=1S/C31H28N6OS2/c32-17-22-29(40-19-25(38)35-23-13-7-11-21-12-8-16-34-27(21)23)37-28(33)26(31(22)14-5-2-6-15-31)30-36-24(18-39-30)20-9-3-1-4-10-20/h1,3-4,7-13,16,18,26H,2,5-6,14-15,19H2,(H2,33,37)(H,35,38)
• InChIKey: HMBFNHHXXZETDP-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 117.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.74
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-5-cyano-1-(4-phenyl-1,3-thiazol-2-yl)-3-azaspiro[5.5]undeca-2,4-dien-4-yl]sulfanyl]-N-quinolin-8-ylacetamide?

The IUPAC name of 2-[[2-amino-5-cyano-1-(4-phenyl-1,3-thiazol-2-yl)-3-azaspiro[5.5]undeca-2,4-dien-4-yl]sulfanyl]-N-quinolin-8-ylacetamide (CID 4125677) is 2-[[2-amino-5-cyano-1-(4-phenyl-1,3-thiazol-2-yl)-3-azaspiro[5.5]undeca-2,4-dien-4-yl]sulfanyl]-N-quinolin-8-ylacetamide.

What is the SMILES notation for 2-[[2-amino-5-cyano-1-(4-phenyl-1,3-thiazol-2-yl)-3-azaspiro[5.5]undeca-2,4-dien-4-yl]sulfanyl]-N-quinolin-8-ylacetamide?

The canonical SMILES for 2-[[2-amino-5-cyano-1-(4-phenyl-1,3-thiazol-2-yl)-3-azaspiro[5.5]undeca-2,4-dien-4-yl]sulfanyl]-N-quinolin-8-ylacetamide is N#CC1=C(SCC(=O)Nc2cccc3cccnc23)N=C(N)C(c2nc(-c3ccccc3)cs2)C12CCCCC2.

What is the InChIKey of 2-[[2-amino-5-cyano-1-(4-phenyl-1,3-thiazol-2-yl)-3-azaspiro[5.5]undeca-2,4-dien-4-yl]sulfanyl]-N-quinolin-8-ylacetamide?

The InChIKey is HMBFNHHXXZETDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N6OS2/c32-17-22-29(40-19-25(38)35-23-13-7-11-21-12-8-16-34-27(21)23)37-28(33)26(31(22)14-5-2-6-15-31)30-36-24(18-39-30)20-9-3-1-4-10-20/h1,3-4,7-13,16,18,26H,2,5-6,14-15,19H2,(H2,33,37)(H,35,38).

What are the key properties of 2-[[2-amino-5-cyano-1-(4-phenyl-1,3-thiazol-2-yl)-3-azaspiro[5.5]undeca-2,4-dien-4-yl]sulfanyl]-N-quinolin-8-ylacetamide?

2-[[2-amino-5-cyano-1-(4-phenyl-1,3-thiazol-2-yl)-3-azaspiro[5.5]undeca-2,4-dien-4-yl]sulfanyl]-N-quinolin-8-ylacetamide has a molecular weight of 564.74 g/mol, XLogP of 6.87, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-amino-5-cyano-1-(4-phenyl-1,3-thiazol-2-yl)-3-azaspiro[5.5]undeca-2,4-dien-4-yl]sulfanyl]-N-quinolin-8-ylacetamide is sourced from PubChem (CID 4125677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).