2-[[2-(4-chlorophenyl)-8-ethyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide

C25H29ClN4OS — CID 50744661

About 2-[[2-(4-chlorophenyl)-8-ethyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide

2-[[2-(4-chlorophenyl)-8-ethyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide (PubChem CID 50744661) has the molecular formula C25H29ClN4OS and a molecular weight of 469.05 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenyl)-8-ethyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[2-(4-chlorophenyl)-8-ethyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
• PubChem CID: 50744661
• Molecular Formula: C25H29ClN4OS
• Molecular Weight: 469.05 g/mol
• Exact Mass: 468.18
• IUPAC Name: 2-[[2-(4-chlorophenyl)-8-ethyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
• SMILES: CCN1CCC2(CC1)N=C(SCC(=O)Nc1cccc(C)c1C)C(c1ccc(Cl)cc1)=N2
• InChI: InChI=1S/C25H29ClN4OS/c1-4-30-14-12-25(13-15-30)28-23(19-8-10-20(26)11-9-19)24(29-25)32-16-22(31)27-21-7-5-6-17(2)18(21)3/h5-11H,4,12-16H2,1-3H3,(H,27,31)
• InChIKey: YGZMIJJUJINISM-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 57.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.05
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chlorophenyl)-8-ethyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide?

The IUPAC name of 2-[[2-(4-chlorophenyl)-8-ethyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide (CID 50744661) is 2-[[2-(4-chlorophenyl)-8-ethyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide.

What is the SMILES notation for 2-[[2-(4-chlorophenyl)-8-ethyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide?

The canonical SMILES for 2-[[2-(4-chlorophenyl)-8-ethyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide is CCN1CCC2(CC1)N=C(SCC(=O)Nc1cccc(C)c1C)C(c1ccc(Cl)cc1)=N2.

What is the InChIKey of 2-[[2-(4-chlorophenyl)-8-ethyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide?

The InChIKey is YGZMIJJUJINISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4OS/c1-4-30-14-12-25(13-15-30)28-23(19-8-10-20(26)11-9-19)24(29-25)32-16-22(31)27-21-7-5-6-17(2)18(21)3/h5-11H,4,12-16H2,1-3H3,(H,27,31).

What are the key properties of 2-[[2-(4-chlorophenyl)-8-ethyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide?

2-[[2-(4-chlorophenyl)-8-ethyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide has a molecular weight of 469.05 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(4-chlorophenyl)-8-ethyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide is sourced from PubChem (CID 50744661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).