N-(3,4-dimethylphenyl)-2-[[2-(4-methylphenyl)-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide

C25H29N3OS — CID 22428834

About N-(3,4-dimethylphenyl)-2-[[2-(4-methylphenyl)-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide

N-(3,4-dimethylphenyl)-2-[[2-(4-methylphenyl)-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide (PubChem CID 22428834) has the molecular formula C25H29N3OS and a molecular weight of 419.59 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-[[2-(4-methylphenyl)-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(3,4-dimethylphenyl)-2-[[2-(4-methylphenyl)-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide
• PubChem CID: 22428834
• Molecular Formula: C25H29N3OS
• Molecular Weight: 419.59 g/mol
• Exact Mass: 419.20
• IUPAC Name: N-(3,4-dimethylphenyl)-2-[[2-(4-methylphenyl)-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide
• SMILES: Cc1ccc(C2=NC3(CCCCC3)N=C2SCC(=O)Nc2ccc(C)c(C)c2)cc1
• InChI: InChI=1S/C25H29N3OS/c1-17-7-10-20(11-8-17)23-24(28-25(27-23)13-5-4-6-14-25)30-16-22(29)26-21-12-9-18(2)19(3)15-21/h7-12,15H,4-6,13-14,16H2,1-3H3,(H,26,29)
• InChIKey: MUJRRHZPCVERFR-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 53.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.59
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-(3,4-dimethylphenyl)-2-[[2-(4-methylphenyl)-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide (CID 22428834) is N-(3,4-dimethylphenyl)-2-[[2-(4-methylphenyl)-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(3,4-dimethylphenyl)-2-[[2-(4-methylphenyl)-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide is Cc1ccc(C2=NC3(CCCCC3)N=C2SCC(=O)Nc2ccc(C)c(C)c2)cc1.

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

The InChIKey is MUJRRHZPCVERFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3OS/c1-17-7-10-20(11-8-17)23-24(28-25(27-23)13-5-4-6-14-25)30-16-22(29)26-21-12-9-18(2)19(3)15-21/h7-12,15H,4-6,13-14,16H2,1-3H3,(H,26,29).

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

N-(3,4-dimethylphenyl)-2-[[2-(4-methylphenyl)-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide has a molecular weight of 419.59 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dimethylphenyl)-2-[[2-(4-methylphenyl)-1,4-diazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 22428834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).