N-(5-chloro-2-methylphenyl)-2-[[8-ethyl-2-(4-methylphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide

C25H29ClN4OS — CID 50744575

About N-(5-chloro-2-methylphenyl)-2-[[8-ethyl-2-(4-methylphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide

N-(5-chloro-2-methylphenyl)-2-[[8-ethyl-2-(4-methylphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide (PubChem CID 50744575) has the molecular formula C25H29ClN4OS and a molecular weight of 469.05 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-2-[[8-ethyl-2-(4-methylphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(5-chloro-2-methylphenyl)-2-[[8-ethyl-2-(4-methylphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide
• PubChem CID: 50744575
• Molecular Formula: C25H29ClN4OS
• Molecular Weight: 469.05 g/mol
• Exact Mass: 468.18
• IUPAC Name: N-(5-chloro-2-methylphenyl)-2-[[8-ethyl-2-(4-methylphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide
• SMILES: CCN1CCC2(CC1)N=C(SCC(=O)Nc1cc(Cl)ccc1C)C(c1ccc(C)cc1)=N2
• InChI: InChI=1S/C25H29ClN4OS/c1-4-30-13-11-25(12-14-30)28-23(19-8-5-17(2)6-9-19)24(29-25)32-16-22(31)27-21-15-20(26)10-7-18(21)3/h5-10,15H,4,11-14,16H2,1-3H3,(H,27,31)
• InChIKey: DNZXPTXLTJKUCH-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 N-(5-chloro-2-methylphenyl)-2-[[8-ethyl-2-(4-methylphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(5-chloro-2-methylphenyl)-2-[[8-ethyl-2-(4-methylphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide (CID 50744575) is N-(5-chloro-2-methylphenyl)-2-[[8-ethyl-2-(4-methylphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(5-chloro-2-methylphenyl)-2-[[8-ethyl-2-(4-methylphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(5-chloro-2-methylphenyl)-2-[[8-ethyl-2-(4-methylphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide is CCN1CCC2(CC1)N=C(SCC(=O)Nc1cc(Cl)ccc1C)C(c1ccc(C)cc1)=N2.

What is the InChIKey of N-(5-chloro-2-methylphenyl)-2-[[8-ethyl-2-(4-methylphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide?

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

What are the key properties of N-(5-chloro-2-methylphenyl)-2-[[8-ethyl-2-(4-methylphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide?

N-(5-chloro-2-methylphenyl)-2-[[8-ethyl-2-(4-methylphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]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 N-(5-chloro-2-methylphenyl)-2-[[8-ethyl-2-(4-methylphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-dien-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 50744575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).